[4-[(3R,4S)-3-(aminomethyl)-4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;1-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]-3-ethylurea

C89H103Cl6N13O5 — CID 161250094

IUPAC[4-[(3R,4S)-3-(aminomethyl)-4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;1-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]-3-ethylurea
SMILESCC(=O)NC[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.CCNC(=O)NC[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.NC[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H37Cl2N5O2.C30H34Cl2N4O2.C28H32Cl2N4O/c1-2-34-31(40)36-19-25-20-38(13-9-22(25)16-21-5-7-27(32)28(33)17-21)26-10-14-37(15-11-26)30(39)24-6-8-29-23(18-24)4-3-12-35-29;1-20(37)34-18-25-19-36(12-8-22(25)15-21-4-6-27(31)28(32)16-21)26-9-13-35(14-10-26)30(38)24-5-7-29-23(17-24)3-2-11-33-29;29-25-5-3-19(15-26(25)30)14-20-7-11-34(18-23(20)17-31)24-8-12-33(13-9-24)28(35)22-4-6-27-21(16-22)2-1-10-32-27/h3-8,12,17-18,22,25-26H,2,9-11,13-16,19-20H2,1H3,(H2,34,36,40);2-7,11,16-17,22,25-26H,8-10,12-15,18-19H2,1H3,(H,34,37);1-6,10,15-16,20,23-24H,7-9,11-14,17-18,31H2/t2*22-,25-;20-,23-/m111/s1
InChIKeyVBDPOEUDFJPORY-SBLAQAQLSA-N
MW1647.61 g/mol
LogP16.39
Rot. Bonds18

About [4-[(3R,4S)-3-(aminomethyl)-4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;1-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]-3-ethylurea

[4-[(3R,4S)-3-(aminomethyl)-4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;1-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]-3-ethylurea (PubChem CID 161250094) has the molecular formula C89H103Cl6N13O5 and a molecular weight of 1647.61 g/mol. Its IUPAC name is [4-[(3R,4S)-3-(aminomethyl)-4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;1-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]-3-ethylurea.

Molecular Properties

Compound Name[4-[(3R,4S)-3-(aminomethyl)-4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;1-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]-3-ethylurea
PubChem CID161250094
Molecular FormulaC89H103Cl6N13O5
Molecular Weight1647.61 g/mol
Exact Mass1643.63
IUPAC Name[4-[(3R,4S)-3-(aminomethyl)-4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;1-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]-3-ethylurea
SMILESCC(=O)NC[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.CCNC(=O)NC[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.NC[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H37Cl2N5O2.C30H34Cl2N4O2.C28H32Cl2N4O/c1-2-34-31(40)36-19-25-20-38(13-9-22(25)16-21-5-7-27(32)28(33)17-21)26-10-14-37(15-11-26)30(39)24-6-8-29-23(18-24)4-3-12-35-29;1-20(37)34-18-25-19-36(12-8-22(25)15-21-4-6-27(31)28(32)16-21)26-9-13-35(14-10-26)30(38)24-5-7-29-23(17-24)3-2-11-33-29;29-25-5-3-19(15-26(25)30)14-20-7-11-34(18-23(20)17-31)24-8-12-33(13-9-24)28(35)22-4-6-27-21(16-22)2-1-10-32-27/h3-8,12,17-18,22,25-26H,2,9-11,13-16,19-20H2,1H3,(H2,34,36,40);2-7,11,16-17,22,25-26H,8-10,12-15,18-19H2,1H3,(H,34,37);1-6,10,15-16,20,23-24H,7-9,11-14,17-18,31H2/t2*22-,25-;20-,23-/m111/s1
InChIKeyVBDPOEUDFJPORY-SBLAQAQLSA-N
XLogP16.39
TPSA205.57 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001647.61
LogP ≤ 516.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [4-[(3R,4S)-3-(aminomethyl)-4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;1-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]-3-ethylurea with MolForge

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Related Compounds

[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-ethenylpiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 11386642
Quinoline-8-carboxylic acid [1''-(3,4-dichloro-benzyl)-[1,4'']bipiperidinyl-3-ylmethyl]-amide
CID 11540776
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389688
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-ethylpiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389704
N-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]acetamide
CID 44389722
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(fluoromethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389736
[4-[4-[(3,4-Dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389737
N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide
CID 44389770
N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide
CID 44389868
N-[[1-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-6-carboxamide
CID 44399290
N-[[1-[1-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-4-yl]piperidin-3-yl]methyl]quinoline-6-carboxamide
CID 44399303
N-[[1-[1-[1-(3,4-dichlorophenyl)ethyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-6-carboxamide
CID 44399332

Frequently Asked Questions

What is the IUPAC name of [4-[(3R,4S)-3-(aminomethyl)-4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;1-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]-3-ethylurea?
The IUPAC name of [4-[(3R,4S)-3-(aminomethyl)-4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;1-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]-3-ethylurea (CID 161250094) is [4-[(3R,4S)-3-(aminomethyl)-4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;1-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]-3-ethylurea.
What is the SMILES notation for [4-[(3R,4S)-3-(aminomethyl)-4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;1-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]-3-ethylurea?
The canonical SMILES for [4-[(3R,4S)-3-(aminomethyl)-4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;1-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]-3-ethylurea is CC(=O)NC[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.CCNC(=O)NC[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.NC[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [4-[(3R,4S)-3-(aminomethyl)-4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;1-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]-3-ethylurea?
The InChIKey is VBDPOEUDFJPORY-SBLAQAQLSA-N. The full InChI is InChI=1S/C31H37Cl2N5O2.C30H34Cl2N4O2.C28H32Cl2N4O/c1-2-34-31(40)36-19-25-20-38(13-9-22(25)16-21-5-7-27(32)28(33)17-21)26-10-14-37(15-11-26)30(39)24-6-8-29-23(18-24)4-3-12-35-29;1-20(37)34-18-25-19-36(12-8-22(25)15-21-4-6-27(31)28(32)16-21)26-9-13-35(14-10-26)30(38)24-5-7-29-23(17-24)3-2-11-33-29;29-25-5-3-19(15-26(25)30)14-20-7-11-34(18-23(20)17-31)24-8-12-33(13-9-24)28(35)22-4-6-27-21(16-22)2-1-10-32-27/h3-8,12,17-18,22,25-26H,2,9-11,13-16,19-20H2,1H3,(H2,34,36,40);2-7,11,16-17,22,25-26H,8-10,12-15,18-19H2,1H3,(H,34,37);1-6,10,15-16,20,23-24H,7-9,11-14,17-18,31H2/t2*22-,25-;20-,23-/m111/s1.
What are the key properties of [4-[(3R,4S)-3-(aminomethyl)-4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;1-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]-3-ethylurea?
[4-[(3R,4S)-3-(aminomethyl)-4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;1-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]-3-ethylurea has a molecular weight of 1647.61 g/mol, XLogP of 16.39, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R,4S)-3-(aminomethyl)-4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;1-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]-3-ethylurea is sourced from PubChem (CID 161250094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).