4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide

C26H29ClN6O4S — CID 10370483

IUPAC4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide
SMILESNc1cc(N2CCN(C(=O)N[C@H]3CCCCN(S(=O)(=O)c4ccccc4)C3=O)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C26H29ClN6O4S/c27-18-9-10-20-22(16-18)29-24(28)17-23(20)31-12-14-32(15-13-31)26(35)30-21-8-4-5-11-33(25(21)34)38(36,37)19-6-2-1-3-7-19/h1-3,6-7,9-10,16-17,21H,4-5,8,11-15H2,(H2,28,29)(H,30,35)/t21-/m0/s1
InChIKeyDWTZZDHXAAUBRB-NRFANRHFSA-N
MW557.08 g/mol
LogP3.07
Rot. Bonds4

About 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide

4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide (PubChem CID 10370483) has the molecular formula C26H29ClN6O4S and a molecular weight of 557.08 g/mol. Its IUPAC name is 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide
PubChem CID10370483
Molecular FormulaC26H29ClN6O4S
Molecular Weight557.08 g/mol
Exact Mass556.17
IUPAC Name4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide
SMILESNc1cc(N2CCN(C(=O)N[C@H]3CCCCN(S(=O)(=O)c4ccccc4)C3=O)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C26H29ClN6O4S/c27-18-9-10-20-22(16-18)29-24(28)17-23(20)31-12-14-32(15-13-31)26(35)30-21-8-4-5-11-33(25(21)34)38(36,37)19-6-2-1-3-7-19/h1-3,6-7,9-10,16-17,21H,4-5,8,11-15H2,(H2,28,29)(H,30,35)/t21-/m0/s1
InChIKeyDWTZZDHXAAUBRB-NRFANRHFSA-N
XLogP3.07
TPSA128.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.08
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-phenylazepane-1-carboxamide
CID 10007346
(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-methyl-2-oxoazepane-1-carboxamide
CID 10480006
4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-4-ylmethyl)azepan-3-yl]piperazine-1-carboxamide
CID 10436282
3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide
CID 21101601
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)-1-(2-hydroxypropyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide
CID 10050604
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-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]piperazine-1-carboxamide
CID 58864186
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
ethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate
CID 58864172
4-(7-chloroquinolin-4-yl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazine-1-carboxamide
CID 58864149

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide (CID 10370483) is 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide is Nc1cc(N2CCN(C(=O)N[C@H]3CCCCN(S(=O)(=O)c4ccccc4)C3=O)CC2)c2ccc(Cl)cc2n1.
What is the InChIKey of 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide?
The InChIKey is DWTZZDHXAAUBRB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29ClN6O4S/c27-18-9-10-20-22(16-18)29-24(28)17-23(20)31-12-14-32(15-13-31)26(35)30-21-8-4-5-11-33(25(21)34)38(36,37)19-6-2-1-3-7-19/h1-3,6-7,9-10,16-17,21H,4-5,8,11-15H2,(H2,28,29)(H,30,35)/t21-/m0/s1.
What are the key properties of 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide?
4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide has a molecular weight of 557.08 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 10370483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).