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

C23H31ClN6O3 — CID 10050604

IUPAC4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(2-hydroxypropyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide
SMILESCC(O)CN1CCCC[C@H](NC(=O)N2CCN(c3cc(N)nc4cc(Cl)ccc34)CC2)C1=O
InChIInChI=1S/C23H31ClN6O3/c1-15(31)14-30-7-3-2-4-18(22(30)32)27-23(33)29-10-8-28(9-11-29)20-13-21(25)26-19-12-16(24)5-6-17(19)20/h5-6,12-13,15,18,31H,2-4,7-11,14H2,1H3,(H2,25,26)(H,27,33)/t15?,18-/m0/s1
InChIKeyVYZBITKSHPBCOD-PKHIMPSTSA-N
MW474.99 g/mol
LogP2.06
Rot. Bonds4

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

4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(2-hydroxypropyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide (PubChem CID 10050604) has the molecular formula C23H31ClN6O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(2-hydroxypropyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(2-hydroxypropyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide
PubChem CID10050604
Molecular FormulaC23H31ClN6O3
Molecular Weight474.99 g/mol
Exact Mass474.21
IUPAC Name4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(2-hydroxypropyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide
SMILESCC(O)CN1CCCC[C@H](NC(=O)N2CCN(c3cc(N)nc4cc(Cl)ccc34)CC2)C1=O
InChIInChI=1S/C23H31ClN6O3/c1-15(31)14-30-7-3-2-4-18(22(30)32)27-23(33)29-10-8-28(9-11-29)20-13-21(25)26-19-12-16(24)5-6-17(19)20/h5-6,12-13,15,18,31H,2-4,7-11,14H2,1H3,(H2,25,26)(H,27,33)/t15?,18-/m0/s1
InChIKeyVYZBITKSHPBCOD-PKHIMPSTSA-N
XLogP2.06
TPSA115.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(2-hydroxypropyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide with MolForge

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Related Compounds

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
(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-2-ylmethyl)azepan-3-yl]piperazine-1-carboxamide
CID 10391531
(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-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide
CID 10370483
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
ethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate
CID 58864172
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
4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide
CID 21101669

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(2-hydroxypropyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(2-hydroxypropyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide (CID 10050604) is 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(2-hydroxypropyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(2-hydroxypropyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(2-hydroxypropyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide is CC(O)CN1CCCC[C@H](NC(=O)N2CCN(c3cc(N)nc4cc(Cl)ccc34)CC2)C1=O.
What is the InChIKey of 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(2-hydroxypropyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide?
The InChIKey is VYZBITKSHPBCOD-PKHIMPSTSA-N. The full InChI is InChI=1S/C23H31ClN6O3/c1-15(31)14-30-7-3-2-4-18(22(30)32)27-23(33)29-10-8-28(9-11-29)20-13-21(25)26-19-12-16(24)5-6-17(19)20/h5-6,12-13,15,18,31H,2-4,7-11,14H2,1H3,(H2,25,26)(H,27,33)/t15?,18-/m0/s1.
What are the key properties of 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(2-hydroxypropyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide?
4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(2-hydroxypropyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide has a molecular weight of 474.99 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(2-hydroxypropyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 10050604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).