3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide

C23H30ClN7O3 — CID 21101601

IUPAC3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide
SMILESCN(C)C(=O)N1CCCCC(NC(=O)N2CCN(c3cc(N)nc4cc(Cl)ccc34)CC2)C1=O
InChIInChI=1S/C23H30ClN7O3/c1-28(2)23(34)31-8-4-3-5-17(21(31)32)27-22(33)30-11-9-29(10-12-30)19-14-20(25)26-18-13-15(24)6-7-16(18)19/h6-7,13-14,17H,3-5,8-12H2,1-2H3,(H2,25,26)(H,27,33)
InChIKeySCLYSWMPRLKMSC-UHFFFAOYSA-N
MW487.99 g/mol
LogP2.36
Rot. Bonds2

About 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide

3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide (PubChem CID 21101601) has the molecular formula C23H30ClN7O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide.

Molecular Properties

Compound Name3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide
PubChem CID21101601
Molecular FormulaC23H30ClN7O3
Molecular Weight487.99 g/mol
Exact Mass487.21
IUPAC Name3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide
SMILESCN(C)C(=O)N1CCCCC(NC(=O)N2CCN(c3cc(N)nc4cc(Cl)ccc34)CC2)C1=O
InChIInChI=1S/C23H30ClN7O3/c1-28(2)23(34)31-8-4-3-5-17(21(31)32)27-22(33)30-11-9-29(10-12-30)19-14-20(25)26-18-13-15(24)6-7-16(18)19/h6-7,13-14,17H,3-5,8-12H2,1-2H3,(H2,25,26)(H,27,33)
InChIKeySCLYSWMPRLKMSC-UHFFFAOYSA-N
XLogP2.36
TPSA115.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-methyl-2-oxoazepane-1-carboxamide
CID 10480006
(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-phenylazepane-1-carboxamide
CID 10007346
4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(2-hydroxypropyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide
CID 10050604
4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-4-ylmethyl)azepan-3-yl]piperazine-1-carboxamide
CID 10436282
4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide
CID 10370483
4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]piperazine-1-carboxamide
CID 10391531
4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-sulfanylideneazepan-3-yl]piperazine-1-carboxamide
CID 58864157
4-(2-amino-7-chloroquinolin-4-yl)-N-[3-(methylcarbamoyl)cyclohexyl]piperazine-1-carboxamide
CID 21101675
4-(2-amino-7-chloroquinolin-4-yl)-N-(1,1,5-trioxo-1,4-thiazepan-6-yl)piperazine-1-carboxamide
CID 58864173
4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]piperazine-1-carboxamide
CID 58864186
ethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate
CID 58864172
(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-3-(2,2,2-trifluoroethyl)azepane-1-carboxylic acid
CID 91454739

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide?
The IUPAC name of 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide (CID 21101601) is 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide.
What is the SMILES notation for 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide?
The canonical SMILES for 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide is CN(C)C(=O)N1CCCCC(NC(=O)N2CCN(c3cc(N)nc4cc(Cl)ccc34)CC2)C1=O.
What is the InChIKey of 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide?
The InChIKey is SCLYSWMPRLKMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O3/c1-28(2)23(34)31-8-4-3-5-17(21(31)32)27-22(33)30-11-9-29(10-12-30)19-14-20(25)26-18-13-15(24)6-7-16(18)19/h6-7,13-14,17H,3-5,8-12H2,1-2H3,(H2,25,26)(H,27,33).
What are the key properties of 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide?
3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide has a molecular weight of 487.99 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide is sourced from PubChem (CID 21101601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).