7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[3-chloro-4-(methylcarbamoyl)anilino]-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid

C36H38ClN5O6 — CID 122550396

IUPAC7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[3-chloro-4-(methylcarbamoyl)anilino]-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCNC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(-c3cc4[nH]cc(C(=O)O)c(=O)c4cc3C)cc2)NC(=O)C2CCC(CN)CC2)cc1Cl
InChIInChI=1S/C36H38ClN5O6/c1-19-13-27-30(40-18-28(32(27)43)36(47)48)16-26(19)22-7-3-20(4-8-22)14-31(42-33(44)23-9-5-21(17-38)6-10-23)35(46)41-24-11-12-25(29(37)15-24)34(45)39-2/h3-4,7-8,11-13,15-16,18,21,23,31H,5-6,9-10,14,17,38H2,1-2H3,(H,39,45)(H,40,43)(H,41,46)(H,42,44)(H,47,48)/t21?,23?,31-/m0/s1
InChIKeyLCMPWMFTZAUSIJ-SGSZRKLKSA-N
MW672.18 g/mol
LogP4.65
Rot. Bonds10

About 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[3-chloro-4-(methylcarbamoyl)anilino]-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid

7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[3-chloro-4-(methylcarbamoyl)anilino]-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 122550396) has the molecular formula C36H38ClN5O6 and a molecular weight of 672.18 g/mol. Its IUPAC name is 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[3-chloro-4-(methylcarbamoyl)anilino]-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[3-chloro-4-(methylcarbamoyl)anilino]-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID122550396
Molecular FormulaC36H38ClN5O6
Molecular Weight672.18 g/mol
Exact Mass671.25
IUPAC Name7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[3-chloro-4-(methylcarbamoyl)anilino]-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCNC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(-c3cc4[nH]cc(C(=O)O)c(=O)c4cc3C)cc2)NC(=O)C2CCC(CN)CC2)cc1Cl
InChIInChI=1S/C36H38ClN5O6/c1-19-13-27-30(40-18-28(32(27)43)36(47)48)16-26(19)22-7-3-20(4-8-22)14-31(42-33(44)23-9-5-21(17-38)6-10-23)35(46)41-24-11-12-25(29(37)15-24)34(45)39-2/h3-4,7-8,11-13,15-16,18,21,23,31H,5-6,9-10,14,17,38H2,1-2H3,(H,39,45)(H,40,43)(H,41,46)(H,42,44)(H,47,48)/t21?,23?,31-/m0/s1
InChIKeyLCMPWMFTZAUSIJ-SGSZRKLKSA-N
XLogP4.65
TPSA183.48 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.18
LogP ≤ 54.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[3-chloro-4-(methylcarbamoyl)anilino]-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[3-chloro-4-(methylcarbamoyl)anilino]-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[3-chloro-4-(methylcarbamoyl)anilino]-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid (CID 122550396) is 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[3-chloro-4-(methylcarbamoyl)anilino]-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[3-chloro-4-(methylcarbamoyl)anilino]-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[3-chloro-4-(methylcarbamoyl)anilino]-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid is CNC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(-c3cc4[nH]cc(C(=O)O)c(=O)c4cc3C)cc2)NC(=O)C2CCC(CN)CC2)cc1Cl.
What is the InChIKey of 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[3-chloro-4-(methylcarbamoyl)anilino]-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is LCMPWMFTZAUSIJ-SGSZRKLKSA-N. The full InChI is InChI=1S/C36H38ClN5O6/c1-19-13-27-30(40-18-28(32(27)43)36(47)48)16-26(19)22-7-3-20(4-8-22)14-31(42-33(44)23-9-5-21(17-38)6-10-23)35(46)41-24-11-12-25(29(37)15-24)34(45)39-2/h3-4,7-8,11-13,15-16,18,21,23,31H,5-6,9-10,14,17,38H2,1-2H3,(H,39,45)(H,40,43)(H,41,46)(H,42,44)(H,47,48)/t21?,23?,31-/m0/s1.
What are the key properties of 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[3-chloro-4-(methylcarbamoyl)anilino]-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid?
7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[3-chloro-4-(methylcarbamoyl)anilino]-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 672.18 g/mol, XLogP of 4.65, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[3-chloro-4-(methylcarbamoyl)anilino]-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 122550396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).