N-[2-(4-benzhydryl-1,4-diazepan-1-yl)ethyl]-7-chloroquinolin-4-amine;N-[3-(4-benzhydryl-1,4-diazepan-1-yl)propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(1-ethylpiperidin-4-yl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;7-chloro-N-[3-[4-[di(piperidin-4-yl)amino]piperidin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[3-[4-(dipyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl]quinolin-4-amine

C145H185Cl5N26 — CID 162187507

IUPACN-[2-(4-benzhydryl-1,4-diazepan-1-yl)ethyl]-7-chloroquinolin-4-amine;N-[3-(4-benzhydryl-1,4-diazepan-1-yl)propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(1-ethylpiperidin-4-yl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;7-chloro-N-[3-[4-[di(piperidin-4-yl)amino]piperidin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[3-[4-(dipyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl]quinolin-4-amine
SMILESCCN1CCC(N(C2CCN(CC)CC2)C2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)CC1.Clc1ccc2c(NCCCN3CCC(N(C4CCNCC4)C4CCNCC4)CC3)ccnc2c1.Clc1ccc2c(NCCCN3CCCN(C(c4ccccc4)c4ccccc4)CC3)ccnc2c1.Clc1ccc2c(NCCCN3CCCN(C(c4ccncc4)c4ccncc4)CC3)ccnc2c1.Clc1ccc2c(NCCN3CCCN(C(c4ccccc4)c4ccccc4)CC3)ccnc2c1
InChIInChI=1S/C31H49ClN6.C30H33ClN4.C29H31ClN4.C28H31ClN6.C27H41ClN6/c1-3-35-18-9-26(10-19-35)38(27-11-20-36(4-2)21-12-27)28-13-22-37(23-14-28)17-5-15-33-30-8-16-34-31-24-25(32)6-7-29(30)31;31-26-13-14-27-28(15-17-33-29(27)23-26)32-16-7-18-34-19-8-20-35(22-21-34)30(24-9-3-1-4-10-24)25-11-5-2-6-12-25;30-25-12-13-26-27(14-15-31-28(26)22-25)32-16-19-33-17-7-18-34(21-20-33)29(23-8-3-1-4-9-23)24-10-5-2-6-11-24;29-24-3-4-25-26(9-15-33-27(25)21-24)32-10-1-16-34-17-2-18-35(20-19-34)28(22-5-11-30-12-6-22)23-7-13-31-14-8-23;28-21-2-3-25-26(8-16-32-27(25)20-21)31-11-1-17-33-18-9-24(10-19-33)34(22-4-12-29-13-5-22)23-6-14-30-15-7-23/h6-8,16,24,26-28H,3-5,9-15,17-23H2,1-2H3,(H,33,34);1-6,9-15,17,23,30H,7-8,16,18-22H2,(H,32,33);1-6,8-15,22,29H,7,16-21H2,(H,31,32);3-9,11-15,21,28H,1-2,10,16-20H2,(H,32,33);2-3,8,16,20,22-24,29-30H,1,4-7,9-15,17-19H2,(H,31,32)
InChIKeyZPVVTJUDLSZVLN-UHFFFAOYSA-N
MW2469.52 g/mol
LogP27.25
Rot. Bonds41

About N-[2-(4-benzhydryl-1,4-diazepan-1-yl)ethyl]-7-chloroquinolin-4-amine;N-[3-(4-benzhydryl-1,4-diazepan-1-yl)propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(1-ethylpiperidin-4-yl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;7-chloro-N-[3-[4-[di(piperidin-4-yl)amino]piperidin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[3-[4-(dipyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl]quinolin-4-amine

N-[2-(4-benzhydryl-1,4-diazepan-1-yl)ethyl]-7-chloroquinolin-4-amine;N-[3-(4-benzhydryl-1,4-diazepan-1-yl)propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(1-ethylpiperidin-4-yl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;7-chloro-N-[3-[4-[di(piperidin-4-yl)amino]piperidin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[3-[4-(dipyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl]quinolin-4-amine (PubChem CID 162187507) has the molecular formula C145H185Cl5N26 and a molecular weight of 2469.52 g/mol. Its IUPAC name is N-[2-(4-benzhydryl-1,4-diazepan-1-yl)ethyl]-7-chloroquinolin-4-amine;N-[3-(4-benzhydryl-1,4-diazepan-1-yl)propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(1-ethylpiperidin-4-yl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;7-chloro-N-[3-[4-[di(piperidin-4-yl)amino]piperidin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[3-[4-(dipyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl]quinolin-4-amine.

Molecular Properties

Compound NameN-[2-(4-benzhydryl-1,4-diazepan-1-yl)ethyl]-7-chloroquinolin-4-amine;N-[3-(4-benzhydryl-1,4-diazepan-1-yl)propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(1-ethylpiperidin-4-yl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;7-chloro-N-[3-[4-[di(piperidin-4-yl)amino]piperidin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[3-[4-(dipyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl]quinolin-4-amine
PubChem CID162187507
Molecular FormulaC145H185Cl5N26
Molecular Weight2469.52 g/mol
Exact Mass2465.37
IUPAC NameN-[2-(4-benzhydryl-1,4-diazepan-1-yl)ethyl]-7-chloroquinolin-4-amine;N-[3-(4-benzhydryl-1,4-diazepan-1-yl)propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(1-ethylpiperidin-4-yl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;7-chloro-N-[3-[4-[di(piperidin-4-yl)amino]piperidin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[3-[4-(dipyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl]quinolin-4-amine
SMILESCCN1CCC(N(C2CCN(CC)CC2)C2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)CC1.Clc1ccc2c(NCCCN3CCC(N(C4CCNCC4)C4CCNCC4)CC3)ccnc2c1.Clc1ccc2c(NCCCN3CCCN(C(c4ccccc4)c4ccccc4)CC3)ccnc2c1.Clc1ccc2c(NCCCN3CCCN(C(c4ccncc4)c4ccncc4)CC3)ccnc2c1.Clc1ccc2c(NCCN3CCCN(C(c4ccccc4)c4ccccc4)CC3)ccnc2c1
InChIInChI=1S/C31H49ClN6.C30H33ClN4.C29H31ClN4.C28H31ClN6.C27H41ClN6/c1-3-35-18-9-26(10-19-35)38(27-11-20-36(4-2)21-12-27)28-13-22-37(23-14-28)17-5-15-33-30-8-16-34-31-24-25(32)6-7-29(30)31;31-26-13-14-27-28(15-17-33-29(27)23-26)32-16-7-18-34-19-8-20-35(22-21-34)30(24-9-3-1-4-10-24)25-11-5-2-6-12-25;30-25-12-13-26-27(14-15-31-28(26)22-25)32-16-19-33-17-7-18-34(21-20-33)29(23-8-3-1-4-9-23)24-10-5-2-6-11-24;29-24-3-4-25-26(9-15-33-27(25)21-24)32-10-1-16-34-17-2-18-35(20-19-34)28(22-5-11-30-12-6-22)23-7-13-31-14-8-23;28-21-2-3-25-26(8-16-32-27(25)20-21)31-11-1-17-33-18-9-24(10-19-33)34(22-4-12-29-13-5-22)23-6-14-30-15-7-23/h6-8,16,24,26-28H,3-5,9-15,17-23H2,1-2H3,(H,33,34);1-6,9-15,17,23,30H,7-8,16,18-22H2,(H,32,33);1-6,8-15,22,29H,7,16-21H2,(H,31,32);3-9,11-15,21,28H,1-2,10,16-20H2,(H,32,33);2-3,8,16,20,22-24,29-30H,1,4-7,9-15,17-19H2,(H,31,32)
InChIKeyZPVVTJUDLSZVLN-UHFFFAOYSA-N
XLogP27.25
TPSA213.32 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds41
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002469.52
LogP ≤ 527.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-(4-benzhydryl-1,4-diazepan-1-yl)ethyl]-7-chloroquinolin-4-amine;N-[3-(4-benzhydryl-1,4-diazepan-1-yl)propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(1-ethylpiperidin-4-yl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;7-chloro-N-[3-[4-[di(piperidin-4-yl)amino]piperidin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[3-[4-(dipyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl]quinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydryl-1,4-diazepan-1-yl)ethyl]-7-chloroquinolin-4-amine;N-[3-(4-benzhydryl-1,4-diazepan-1-yl)propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(1-ethylpiperidin-4-yl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;7-chloro-N-[3-[4-[di(piperidin-4-yl)amino]piperidin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[3-[4-(dipyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl]quinolin-4-amine?
The IUPAC name of N-[2-(4-benzhydryl-1,4-diazepan-1-yl)ethyl]-7-chloroquinolin-4-amine;N-[3-(4-benzhydryl-1,4-diazepan-1-yl)propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(1-ethylpiperidin-4-yl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;7-chloro-N-[3-[4-[di(piperidin-4-yl)amino]piperidin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[3-[4-(dipyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl]quinolin-4-amine (CID 162187507) is N-[2-(4-benzhydryl-1,4-diazepan-1-yl)ethyl]-7-chloroquinolin-4-amine;N-[3-(4-benzhydryl-1,4-diazepan-1-yl)propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(1-ethylpiperidin-4-yl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;7-chloro-N-[3-[4-[di(piperidin-4-yl)amino]piperidin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[3-[4-(dipyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl]quinolin-4-amine.
What is the SMILES notation for N-[2-(4-benzhydryl-1,4-diazepan-1-yl)ethyl]-7-chloroquinolin-4-amine;N-[3-(4-benzhydryl-1,4-diazepan-1-yl)propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(1-ethylpiperidin-4-yl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;7-chloro-N-[3-[4-[di(piperidin-4-yl)amino]piperidin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[3-[4-(dipyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl]quinolin-4-amine?
The canonical SMILES for N-[2-(4-benzhydryl-1,4-diazepan-1-yl)ethyl]-7-chloroquinolin-4-amine;N-[3-(4-benzhydryl-1,4-diazepan-1-yl)propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(1-ethylpiperidin-4-yl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;7-chloro-N-[3-[4-[di(piperidin-4-yl)amino]piperidin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[3-[4-(dipyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl]quinolin-4-amine is CCN1CCC(N(C2CCN(CC)CC2)C2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)CC1.Clc1ccc2c(NCCCN3CCC(N(C4CCNCC4)C4CCNCC4)CC3)ccnc2c1.Clc1ccc2c(NCCCN3CCCN(C(c4ccccc4)c4ccccc4)CC3)ccnc2c1.Clc1ccc2c(NCCCN3CCCN(C(c4ccncc4)c4ccncc4)CC3)ccnc2c1.Clc1ccc2c(NCCN3CCCN(C(c4ccccc4)c4ccccc4)CC3)ccnc2c1.
What is the InChIKey of N-[2-(4-benzhydryl-1,4-diazepan-1-yl)ethyl]-7-chloroquinolin-4-amine;N-[3-(4-benzhydryl-1,4-diazepan-1-yl)propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(1-ethylpiperidin-4-yl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;7-chloro-N-[3-[4-[di(piperidin-4-yl)amino]piperidin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[3-[4-(dipyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl]quinolin-4-amine?
The InChIKey is ZPVVTJUDLSZVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49ClN6.C30H33ClN4.C29H31ClN4.C28H31ClN6.C27H41ClN6/c1-3-35-18-9-26(10-19-35)38(27-11-20-36(4-2)21-12-27)28-13-22-37(23-14-28)17-5-15-33-30-8-16-34-31-24-25(32)6-7-29(30)31;31-26-13-14-27-28(15-17-33-29(27)23-26)32-16-7-18-34-19-8-20-35(22-21-34)30(24-9-3-1-4-10-24)25-11-5-2-6-12-25;30-25-12-13-26-27(14-15-31-28(26)22-25)32-16-19-33-17-7-18-34(21-20-33)29(23-8-3-1-4-9-23)24-10-5-2-6-11-24;29-24-3-4-25-26(9-15-33-27(25)21-24)32-10-1-16-34-17-2-18-35(20-19-34)28(22-5-11-30-12-6-22)23-7-13-31-14-8-23;28-21-2-3-25-26(8-16-32-27(25)20-21)31-11-1-17-33-18-9-24(10-19-33)34(22-4-12-29-13-5-22)23-6-14-30-15-7-23/h6-8,16,24,26-28H,3-5,9-15,17-23H2,1-2H3,(H,33,34);1-6,9-15,17,23,30H,7-8,16,18-22H2,(H,32,33);1-6,8-15,22,29H,7,16-21H2,(H,31,32);3-9,11-15,21,28H,1-2,10,16-20H2,(H,32,33);2-3,8,16,20,22-24,29-30H,1,4-7,9-15,17-19H2,(H,31,32).
What are the key properties of N-[2-(4-benzhydryl-1,4-diazepan-1-yl)ethyl]-7-chloroquinolin-4-amine;N-[3-(4-benzhydryl-1,4-diazepan-1-yl)propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(1-ethylpiperidin-4-yl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;7-chloro-N-[3-[4-[di(piperidin-4-yl)amino]piperidin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[3-[4-(dipyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl]quinolin-4-amine?
N-[2-(4-benzhydryl-1,4-diazepan-1-yl)ethyl]-7-chloroquinolin-4-amine;N-[3-(4-benzhydryl-1,4-diazepan-1-yl)propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(1-ethylpiperidin-4-yl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;7-chloro-N-[3-[4-[di(piperidin-4-yl)amino]piperidin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[3-[4-(dipyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl]quinolin-4-amine has a molecular weight of 2469.52 g/mol, XLogP of 27.25, 41 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzhydryl-1,4-diazepan-1-yl)ethyl]-7-chloroquinolin-4-amine;N-[3-(4-benzhydryl-1,4-diazepan-1-yl)propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(1-ethylpiperidin-4-yl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;7-chloro-N-[3-[4-[di(piperidin-4-yl)amino]piperidin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[3-[4-(dipyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl]quinolin-4-amine is sourced from PubChem (CID 162187507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).