4,6-dichloro-N-[[3-[[[1,5-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-3-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-3H-azepine-5-carboxamide

C34H37Cl2N5O — CID 142123936

IUPAC4,6-dichloro-N-[[3-[[[1,5-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-3-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-3H-azepine-5-carboxamide
SMILESC/C=C\c1c(CN(Cc2cccc(CNC(=O)C3=C(Cl)CC=NC=C3Cl)c2)C2CCCc3cccnc32)cn(C)c1C
InChIInChI=1S/C34H37Cl2N5O/c1-4-8-28-23(2)40(3)21-27(28)22-41(31-13-6-11-26-12-7-15-38-33(26)31)20-25-10-5-9-24(17-25)18-39-34(42)32-29(35)14-16-37-19-30(32)36/h4-5,7-10,12,15-17,19,21,31H,6,11,13-14,18,20,22H2,1-3H3,(H,39,42)/b8-4-
InChIKeyUOTFOXXCEXNGIK-YWEYNIOJSA-N
MW602.61 g/mol
LogP7.51
Rot. Bonds9

About 4,6-dichloro-N-[[3-[[[1,5-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-3-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-3H-azepine-5-carboxamide

4,6-dichloro-N-[[3-[[[1,5-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-3-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-3H-azepine-5-carboxamide (PubChem CID 142123936) has the molecular formula C34H37Cl2N5O and a molecular weight of 602.61 g/mol. Its IUPAC name is 4,6-dichloro-N-[[3-[[[1,5-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-3-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-3H-azepine-5-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-N-[[3-[[[1,5-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-3-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-3H-azepine-5-carboxamide
PubChem CID142123936
Molecular FormulaC34H37Cl2N5O
Molecular Weight602.61 g/mol
Exact Mass601.24
IUPAC Name4,6-dichloro-N-[[3-[[[1,5-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-3-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-3H-azepine-5-carboxamide
SMILESC/C=C\c1c(CN(Cc2cccc(CNC(=O)C3=C(Cl)CC=NC=C3Cl)c2)C2CCCc3cccnc32)cn(C)c1C
InChIInChI=1S/C34H37Cl2N5O/c1-4-8-28-23(2)40(3)21-27(28)22-41(31-13-6-11-26-12-7-15-38-33(26)31)20-25-10-5-9-24(17-25)18-39-34(42)32-29(35)14-16-37-19-30(32)36/h4-5,7-10,12,15-17,19,21,31H,6,11,13-14,18,20,22H2,1-3H3,(H,39,42)/b8-4-
InChIKeyUOTFOXXCEXNGIK-YWEYNIOJSA-N
XLogP7.51
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.61
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,6-dichloro-N-[[3-[[[1,5-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-3-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-3H-azepine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-[[3-[[[1,5-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-3-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-3H-azepine-5-carboxamide?
The IUPAC name of 4,6-dichloro-N-[[3-[[[1,5-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-3-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-3H-azepine-5-carboxamide (CID 142123936) is 4,6-dichloro-N-[[3-[[[1,5-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-3-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-3H-azepine-5-carboxamide.
What is the SMILES notation for 4,6-dichloro-N-[[3-[[[1,5-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-3-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-3H-azepine-5-carboxamide?
The canonical SMILES for 4,6-dichloro-N-[[3-[[[1,5-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-3-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-3H-azepine-5-carboxamide is C/C=C\c1c(CN(Cc2cccc(CNC(=O)C3=C(Cl)CC=NC=C3Cl)c2)C2CCCc3cccnc32)cn(C)c1C.
What is the InChIKey of 4,6-dichloro-N-[[3-[[[1,5-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-3-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-3H-azepine-5-carboxamide?
The InChIKey is UOTFOXXCEXNGIK-YWEYNIOJSA-N. The full InChI is InChI=1S/C34H37Cl2N5O/c1-4-8-28-23(2)40(3)21-27(28)22-41(31-13-6-11-26-12-7-15-38-33(26)31)20-25-10-5-9-24(17-25)18-39-34(42)32-29(35)14-16-37-19-30(32)36/h4-5,7-10,12,15-17,19,21,31H,6,11,13-14,18,20,22H2,1-3H3,(H,39,42)/b8-4-.
What are the key properties of 4,6-dichloro-N-[[3-[[[1,5-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-3-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-3H-azepine-5-carboxamide?
4,6-dichloro-N-[[3-[[[1,5-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-3-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-3H-azepine-5-carboxamide has a molecular weight of 602.61 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-[[3-[[[1,5-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-3-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-3H-azepine-5-carboxamide is sourced from PubChem (CID 142123936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).