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

C22H28ClN7O3 — CID 10480006

IUPAC(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-methyl-2-oxoazepane-1-carboxamide
SMILESCNC(=O)N1CCCC[C@H](NC(=O)N2CCN(c3cc(N)nc4cc(Cl)ccc34)CC2)C1=O
InChIInChI=1S/C22H28ClN7O3/c1-25-21(32)30-7-3-2-4-16(20(30)31)27-22(33)29-10-8-28(9-11-29)18-13-19(24)26-17-12-14(23)5-6-15(17)18/h5-6,12-13,16H,2-4,7-11H2,1H3,(H2,24,26)(H,25,32)(H,27,33)/t16-/m0/s1
InChIKeyMRPFMGPFHKLWSW-INIZCTEOSA-N
MW473.97 g/mol
LogP2.02
Rot. Bonds2

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

(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-methyl-2-oxoazepane-1-carboxamide (PubChem CID 10480006) has the molecular formula C22H28ClN7O3 and a molecular weight of 473.97 g/mol. Its IUPAC name is (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-methyl-2-oxoazepane-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-methyl-2-oxoazepane-1-carboxamide
PubChem CID10480006
Molecular FormulaC22H28ClN7O3
Molecular Weight473.97 g/mol
Exact Mass473.19
IUPAC Name(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-methyl-2-oxoazepane-1-carboxamide
SMILESCNC(=O)N1CCCC[C@H](NC(=O)N2CCN(c3cc(N)nc4cc(Cl)ccc34)CC2)C1=O
InChIInChI=1S/C22H28ClN7O3/c1-25-21(32)30-7-3-2-4-16(20(30)31)27-22(33)29-10-8-28(9-11-29)18-13-19(24)26-17-12-14(23)5-6-15(17)18/h5-6,12-13,16H,2-4,7-11H2,1H3,(H2,24,26)(H,25,32)(H,27,33)/t16-/m0/s1
InChIKeyMRPFMGPFHKLWSW-INIZCTEOSA-N
XLogP2.02
TPSA123.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.97
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-methyl-2-oxoazepane-1-carboxamide?
The IUPAC name of (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-methyl-2-oxoazepane-1-carboxamide (CID 10480006) is (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-methyl-2-oxoazepane-1-carboxamide.
What is the SMILES notation for (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-methyl-2-oxoazepane-1-carboxamide?
The canonical SMILES for (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-methyl-2-oxoazepane-1-carboxamide is CNC(=O)N1CCCC[C@H](NC(=O)N2CCN(c3cc(N)nc4cc(Cl)ccc34)CC2)C1=O.
What is the InChIKey of (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-methyl-2-oxoazepane-1-carboxamide?
The InChIKey is MRPFMGPFHKLWSW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28ClN7O3/c1-25-21(32)30-7-3-2-4-16(20(30)31)27-22(33)29-10-8-28(9-11-29)18-13-19(24)26-17-12-14(23)5-6-15(17)18/h5-6,12-13,16H,2-4,7-11H2,1H3,(H2,24,26)(H,25,32)(H,27,33)/t16-/m0/s1.
What are the key properties of (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-methyl-2-oxoazepane-1-carboxamide?
(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-methyl-2-oxoazepane-1-carboxamide has a molecular weight of 473.97 g/mol, XLogP of 2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-methyl-2-oxoazepane-1-carboxamide is sourced from PubChem (CID 10480006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).