N'-tert-butyl-N-[7-chloro-3-[4-(dimethylamino)phenyl]quinolin-4-yl]propane-1,3-diamine;tris(N'-tert-butyl-N-[7-chloro-3-(4-methylphenyl)quinolin-4-yl]propane-1,3-diamine);N'-tert-butyl-N-[7-chloro-3-[4-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]propane-1,3-diamine

C121H152Cl5N17 — CID 157355653

IUPACN'-tert-butyl-N-[7-chloro-3-[4-(dimethylamino)phenyl]quinolin-4-yl]propane-1,3-diamine;tris(N'-tert-butyl-N-[7-chloro-3-(4-methylphenyl)quinolin-4-yl]propane-1,3-diamine);N'-tert-butyl-N-[7-chloro-3-[4-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]propane-1,3-diamine
SMILESCC(C)(C)NCCCNc1c(-c2ccc(CN3CCCCC3)cc2)cnc2cc(Cl)ccc12.CN(C)c1ccc(-c2cnc3cc(Cl)ccc3c2NCCCNC(C)(C)C)cc1.Cc1ccc(-c2cnc3cc(Cl)ccc3c2NCCCNC(C)(C)C)cc1.Cc1ccc(-c2cnc3cc(Cl)ccc3c2NCCCNC(C)(C)C)cc1.Cc1ccc(-c2cnc3cc(Cl)ccc3c2NCCCNC(C)(C)C)cc1
InChIInChI=1S/C28H37ClN4.C24H31ClN4.3C23H28ClN3/c1-28(2,3)32-15-7-14-30-27-24-13-12-23(29)18-26(24)31-19-25(27)22-10-8-21(9-11-22)20-33-16-5-4-6-17-33;1-24(2,3)28-14-6-13-26-23-20-12-9-18(25)15-22(20)27-16-21(23)17-7-10-19(11-8-17)29(4)5;3*1-16-6-8-17(9-7-16)20-15-26-21-14-18(24)10-11-19(21)22(20)25-12-5-13-27-23(2,3)4/h8-13,18-19,32H,4-7,14-17,20H2,1-3H3,(H,30,31);7-12,15-16,28H,6,13-14H2,1-5H3,(H,26,27);3*6-11,14-15,27H,5,12-13H2,1-4H3,(H,25,26)
InChIKeyBIAZJVJNBVFHNU-UHFFFAOYSA-N
MW2021.93 g/mol
LogP30.70
Rot. Bonds33

About N'-tert-butyl-N-[7-chloro-3-[4-(dimethylamino)phenyl]quinolin-4-yl]propane-1,3-diamine;tris(N'-tert-butyl-N-[7-chloro-3-(4-methylphenyl)quinolin-4-yl]propane-1,3-diamine);N'-tert-butyl-N-[7-chloro-3-[4-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]propane-1,3-diamine

N'-tert-butyl-N-[7-chloro-3-[4-(dimethylamino)phenyl]quinolin-4-yl]propane-1,3-diamine;tris(N'-tert-butyl-N-[7-chloro-3-(4-methylphenyl)quinolin-4-yl]propane-1,3-diamine);N'-tert-butyl-N-[7-chloro-3-[4-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]propane-1,3-diamine (PubChem CID 157355653) has the molecular formula C121H152Cl5N17 and a molecular weight of 2021.93 g/mol. Its IUPAC name is N'-tert-butyl-N-[7-chloro-3-[4-(dimethylamino)phenyl]quinolin-4-yl]propane-1,3-diamine;tris(N'-tert-butyl-N-[7-chloro-3-(4-methylphenyl)quinolin-4-yl]propane-1,3-diamine);N'-tert-butyl-N-[7-chloro-3-[4-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-[7-chloro-3-[4-(dimethylamino)phenyl]quinolin-4-yl]propane-1,3-diamine;tris(N'-tert-butyl-N-[7-chloro-3-(4-methylphenyl)quinolin-4-yl]propane-1,3-diamine);N'-tert-butyl-N-[7-chloro-3-[4-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]propane-1,3-diamine
PubChem CID157355653
Molecular FormulaC121H152Cl5N17
Molecular Weight2021.93 g/mol
Exact Mass2018.09
IUPAC NameN'-tert-butyl-N-[7-chloro-3-[4-(dimethylamino)phenyl]quinolin-4-yl]propane-1,3-diamine;tris(N'-tert-butyl-N-[7-chloro-3-(4-methylphenyl)quinolin-4-yl]propane-1,3-diamine);N'-tert-butyl-N-[7-chloro-3-[4-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]propane-1,3-diamine
SMILESCC(C)(C)NCCCNc1c(-c2ccc(CN3CCCCC3)cc2)cnc2cc(Cl)ccc12.CN(C)c1ccc(-c2cnc3cc(Cl)ccc3c2NCCCNC(C)(C)C)cc1.Cc1ccc(-c2cnc3cc(Cl)ccc3c2NCCCNC(C)(C)C)cc1.Cc1ccc(-c2cnc3cc(Cl)ccc3c2NCCCNC(C)(C)C)cc1.Cc1ccc(-c2cnc3cc(Cl)ccc3c2NCCCNC(C)(C)C)cc1
InChIInChI=1S/C28H37ClN4.C24H31ClN4.3C23H28ClN3/c1-28(2,3)32-15-7-14-30-27-24-13-12-23(29)18-26(24)31-19-25(27)22-10-8-21(9-11-22)20-33-16-5-4-6-17-33;1-24(2,3)28-14-6-13-26-23-20-12-9-18(25)15-22(20)27-16-21(23)17-7-10-19(11-8-17)29(4)5;3*1-16-6-8-17(9-7-16)20-15-26-21-14-18(24)10-11-19(21)22(20)25-12-5-13-27-23(2,3)4/h8-13,18-19,32H,4-7,14-17,20H2,1-3H3,(H,30,31);7-12,15-16,28H,6,13-14H2,1-5H3,(H,26,27);3*6-11,14-15,27H,5,12-13H2,1-4H3,(H,25,26)
InChIKeyBIAZJVJNBVFHNU-UHFFFAOYSA-N
XLogP30.70
TPSA191.23 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002021.93
LogP ≤ 530.70
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N'-tert-butyl-N-[7-chloro-3-[4-(dimethylamino)phenyl]quinolin-4-yl]propane-1,3-diamine;tris(N'-tert-butyl-N-[7-chloro-3-(4-methylphenyl)quinolin-4-yl]propane-1,3-diamine);N'-tert-butyl-N-[7-chloro-3-[4-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]propane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[7-chloro-3-[4-(dimethylamino)phenyl]quinolin-4-yl]propane-1,3-diamine;tris(N'-tert-butyl-N-[7-chloro-3-(4-methylphenyl)quinolin-4-yl]propane-1,3-diamine);N'-tert-butyl-N-[7-chloro-3-[4-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N'-tert-butyl-N-[7-chloro-3-[4-(dimethylamino)phenyl]quinolin-4-yl]propane-1,3-diamine;tris(N'-tert-butyl-N-[7-chloro-3-(4-methylphenyl)quinolin-4-yl]propane-1,3-diamine);N'-tert-butyl-N-[7-chloro-3-[4-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]propane-1,3-diamine (CID 157355653) is N'-tert-butyl-N-[7-chloro-3-[4-(dimethylamino)phenyl]quinolin-4-yl]propane-1,3-diamine;tris(N'-tert-butyl-N-[7-chloro-3-(4-methylphenyl)quinolin-4-yl]propane-1,3-diamine);N'-tert-butyl-N-[7-chloro-3-[4-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N'-tert-butyl-N-[7-chloro-3-[4-(dimethylamino)phenyl]quinolin-4-yl]propane-1,3-diamine;tris(N'-tert-butyl-N-[7-chloro-3-(4-methylphenyl)quinolin-4-yl]propane-1,3-diamine);N'-tert-butyl-N-[7-chloro-3-[4-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N'-tert-butyl-N-[7-chloro-3-[4-(dimethylamino)phenyl]quinolin-4-yl]propane-1,3-diamine;tris(N'-tert-butyl-N-[7-chloro-3-(4-methylphenyl)quinolin-4-yl]propane-1,3-diamine);N'-tert-butyl-N-[7-chloro-3-[4-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]propane-1,3-diamine is CC(C)(C)NCCCNc1c(-c2ccc(CN3CCCCC3)cc2)cnc2cc(Cl)ccc12.CN(C)c1ccc(-c2cnc3cc(Cl)ccc3c2NCCCNC(C)(C)C)cc1.Cc1ccc(-c2cnc3cc(Cl)ccc3c2NCCCNC(C)(C)C)cc1.Cc1ccc(-c2cnc3cc(Cl)ccc3c2NCCCNC(C)(C)C)cc1.Cc1ccc(-c2cnc3cc(Cl)ccc3c2NCCCNC(C)(C)C)cc1.
What is the InChIKey of N'-tert-butyl-N-[7-chloro-3-[4-(dimethylamino)phenyl]quinolin-4-yl]propane-1,3-diamine;tris(N'-tert-butyl-N-[7-chloro-3-(4-methylphenyl)quinolin-4-yl]propane-1,3-diamine);N'-tert-butyl-N-[7-chloro-3-[4-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]propane-1,3-diamine?
The InChIKey is BIAZJVJNBVFHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4.C24H31ClN4.3C23H28ClN3/c1-28(2,3)32-15-7-14-30-27-24-13-12-23(29)18-26(24)31-19-25(27)22-10-8-21(9-11-22)20-33-16-5-4-6-17-33;1-24(2,3)28-14-6-13-26-23-20-12-9-18(25)15-22(20)27-16-21(23)17-7-10-19(11-8-17)29(4)5;3*1-16-6-8-17(9-7-16)20-15-26-21-14-18(24)10-11-19(21)22(20)25-12-5-13-27-23(2,3)4/h8-13,18-19,32H,4-7,14-17,20H2,1-3H3,(H,30,31);7-12,15-16,28H,6,13-14H2,1-5H3,(H,26,27);3*6-11,14-15,27H,5,12-13H2,1-4H3,(H,25,26).
What are the key properties of N'-tert-butyl-N-[7-chloro-3-[4-(dimethylamino)phenyl]quinolin-4-yl]propane-1,3-diamine;tris(N'-tert-butyl-N-[7-chloro-3-(4-methylphenyl)quinolin-4-yl]propane-1,3-diamine);N'-tert-butyl-N-[7-chloro-3-[4-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]propane-1,3-diamine?
N'-tert-butyl-N-[7-chloro-3-[4-(dimethylamino)phenyl]quinolin-4-yl]propane-1,3-diamine;tris(N'-tert-butyl-N-[7-chloro-3-(4-methylphenyl)quinolin-4-yl]propane-1,3-diamine);N'-tert-butyl-N-[7-chloro-3-[4-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]propane-1,3-diamine has a molecular weight of 2021.93 g/mol, XLogP of 30.70, 33 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[7-chloro-3-[4-(dimethylamino)phenyl]quinolin-4-yl]propane-1,3-diamine;tris(N'-tert-butyl-N-[7-chloro-3-(4-methylphenyl)quinolin-4-yl]propane-1,3-diamine);N'-tert-butyl-N-[7-chloro-3-[4-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 157355653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).