6-[3-[3-[5-(4-aminobutanoyl)-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-N-(2-aminoethyl)-2-methoxypyridine-3-carboxamide

C31H31Cl2N5O4 — CID 160748314

IUPAC6-[3-[3-[5-(4-aminobutanoyl)-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-N-(2-aminoethyl)-2-methoxypyridine-3-carboxamide
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(C(=O)NCCN)c(OC)n4)c3Cl)c2Cl)ccc1C(=O)CCCN
InChIInChI=1S/C31H31Cl2N5O4/c1-41-30-22(26(39)10-5-15-34)11-13-24(37-30)20-8-3-6-18(27(20)32)19-7-4-9-21(28(19)33)25-14-12-23(31(38-25)42-2)29(40)36-17-16-35/h3-4,6-9,11-14H,5,10,15-17,34-35H2,1-2H3,(H,36,40)
InChIKeyRWMCYWGGDDWJAM-UHFFFAOYSA-N
MW608.53 g/mol
LogP5.41
Rot. Bonds12

About 6-[3-[3-[5-(4-aminobutanoyl)-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-N-(2-aminoethyl)-2-methoxypyridine-3-carboxamide

6-[3-[3-[5-(4-aminobutanoyl)-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-N-(2-aminoethyl)-2-methoxypyridine-3-carboxamide (PubChem CID 160748314) has the molecular formula C31H31Cl2N5O4 and a molecular weight of 608.53 g/mol. Its IUPAC name is 6-[3-[3-[5-(4-aminobutanoyl)-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-N-(2-aminoethyl)-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-[3-[5-(4-aminobutanoyl)-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-N-(2-aminoethyl)-2-methoxypyridine-3-carboxamide
PubChem CID160748314
Molecular FormulaC31H31Cl2N5O4
Molecular Weight608.53 g/mol
Exact Mass607.18
IUPAC Name6-[3-[3-[5-(4-aminobutanoyl)-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-N-(2-aminoethyl)-2-methoxypyridine-3-carboxamide
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(C(=O)NCCN)c(OC)n4)c3Cl)c2Cl)ccc1C(=O)CCCN
InChIInChI=1S/C31H31Cl2N5O4/c1-41-30-22(26(39)10-5-15-34)11-13-24(37-30)20-8-3-6-18(27(20)32)19-7-4-9-21(28(19)33)25-14-12-23(31(38-25)42-2)29(40)36-17-16-35/h3-4,6-9,11-14H,5,10,15-17,34-35H2,1-2H3,(H,36,40)
InChIKeyRWMCYWGGDDWJAM-UHFFFAOYSA-N
XLogP5.41
TPSA142.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.53
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-[3-[3-[5-[(2-carbamoyloxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]butyl carbamate
CID 161093361
N-(4-aminobutyl)-2,6-dichloropyridine-3-carboxamide
CID 106993576
N-(3-aminopropyl)-5-chloro-2-methylbenzamide
CID 82883577
6-chloro-2-methoxy-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 172609889
2-[[6-[2-chloro-3-[2-chloro-3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-1-ol
CID 146207062
7-[(2-methoxy-6-methylpyridine-3-carbonyl)amino]heptanoic acid
CID 120523997
N-(4-aminobutyl)-5-chloro-2-methylbenzamide
CID 82883578
1-N,3-N-bis(2-aminoethyl)-2-hydroxybenzene-1,3-dicarboxamide
CID 12964331
N-(2-aminoethyl)-5-chloro-2-ethylsulfanylbenzamide;hydrochloride
CID 119384225
N-(3-chloropropyl)-2-methoxypyridine-3-carboxamide
CID 62873972
4-[2-chloro-6-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-4-methyl-3-pyridinyl]butan-1-ol
CID 160806245
N-(2-aminoethyl)-4,5-dichloro-2-methoxybenzamide;hydrochloride
CID 119384245

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[5-(4-aminobutanoyl)-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-N-(2-aminoethyl)-2-methoxypyridine-3-carboxamide?
The IUPAC name of 6-[3-[3-[5-(4-aminobutanoyl)-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-N-(2-aminoethyl)-2-methoxypyridine-3-carboxamide (CID 160748314) is 6-[3-[3-[5-(4-aminobutanoyl)-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-N-(2-aminoethyl)-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 6-[3-[3-[5-(4-aminobutanoyl)-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-N-(2-aminoethyl)-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 6-[3-[3-[5-(4-aminobutanoyl)-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-N-(2-aminoethyl)-2-methoxypyridine-3-carboxamide is COc1nc(-c2cccc(-c3cccc(-c4ccc(C(=O)NCCN)c(OC)n4)c3Cl)c2Cl)ccc1C(=O)CCCN.
What is the InChIKey of 6-[3-[3-[5-(4-aminobutanoyl)-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-N-(2-aminoethyl)-2-methoxypyridine-3-carboxamide?
The InChIKey is RWMCYWGGDDWJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N5O4/c1-41-30-22(26(39)10-5-15-34)11-13-24(37-30)20-8-3-6-18(27(20)32)19-7-4-9-21(28(19)33)25-14-12-23(31(38-25)42-2)29(40)36-17-16-35/h3-4,6-9,11-14H,5,10,15-17,34-35H2,1-2H3,(H,36,40).
What are the key properties of 6-[3-[3-[5-(4-aminobutanoyl)-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-N-(2-aminoethyl)-2-methoxypyridine-3-carboxamide?
6-[3-[3-[5-(4-aminobutanoyl)-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-N-(2-aminoethyl)-2-methoxypyridine-3-carboxamide has a molecular weight of 608.53 g/mol, XLogP of 5.41, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-[5-(4-aminobutanoyl)-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-N-(2-aminoethyl)-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 160748314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).