4-[4-[4-[4-(aminomethyl)cyclohexyl]-2-[(3-chloro-2H-indazol-6-yl)carbamoyl]-4-oxobutyl]phenyl]-3-methyl-N-[(3S)-2-oxopiperidin-3-yl]benzamide

C38H43ClN6O4 — CID 147669936

IUPAC4-[4-[4-[4-(aminomethyl)cyclohexyl]-2-[(3-chloro-2H-indazol-6-yl)carbamoyl]-4-oxobutyl]phenyl]-3-methyl-N-[(3S)-2-oxopiperidin-3-yl]benzamide
SMILESCc1cc(C(=O)N[C@H]2CCCNC2=O)ccc1-c1ccc(CC(CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3c(Cl)[nH]nc3c2)cc1
InChIInChI=1S/C38H43ClN6O4/c1-22-17-27(36(47)43-32-3-2-16-41-38(32)49)12-14-30(22)25-8-4-23(5-9-25)18-28(19-34(46)26-10-6-24(21-40)7-11-26)37(48)42-29-13-15-31-33(20-29)44-45-35(31)39/h4-5,8-9,12-15,17,20,24,26,28,32H,2-3,6-7,10-11,16,18-19,21,40H2,1H3,(H,41,49)(H,42,48)(H,43,47)(H,44,45)/t24?,26?,28?,32-/m0/s1
InChIKeyGNANTHDSCJPCBB-FLNQBXOASA-N
MW683.25 g/mol
LogP5.72
Rot. Bonds11

About 4-[4-[4-[4-(aminomethyl)cyclohexyl]-2-[(3-chloro-2H-indazol-6-yl)carbamoyl]-4-oxobutyl]phenyl]-3-methyl-N-[(3S)-2-oxopiperidin-3-yl]benzamide

4-[4-[4-[4-(aminomethyl)cyclohexyl]-2-[(3-chloro-2H-indazol-6-yl)carbamoyl]-4-oxobutyl]phenyl]-3-methyl-N-[(3S)-2-oxopiperidin-3-yl]benzamide (PubChem CID 147669936) has the molecular formula C38H43ClN6O4 and a molecular weight of 683.25 g/mol. Its IUPAC name is 4-[4-[4-[4-(aminomethyl)cyclohexyl]-2-[(3-chloro-2H-indazol-6-yl)carbamoyl]-4-oxobutyl]phenyl]-3-methyl-N-[(3S)-2-oxopiperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[4-[4-[4-(aminomethyl)cyclohexyl]-2-[(3-chloro-2H-indazol-6-yl)carbamoyl]-4-oxobutyl]phenyl]-3-methyl-N-[(3S)-2-oxopiperidin-3-yl]benzamide
PubChem CID147669936
Molecular FormulaC38H43ClN6O4
Molecular Weight683.25 g/mol
Exact Mass682.30
IUPAC Name4-[4-[4-[4-(aminomethyl)cyclohexyl]-2-[(3-chloro-2H-indazol-6-yl)carbamoyl]-4-oxobutyl]phenyl]-3-methyl-N-[(3S)-2-oxopiperidin-3-yl]benzamide
SMILESCc1cc(C(=O)N[C@H]2CCCNC2=O)ccc1-c1ccc(CC(CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3c(Cl)[nH]nc3c2)cc1
InChIInChI=1S/C38H43ClN6O4/c1-22-17-27(36(47)43-32-3-2-16-41-38(32)49)12-14-30(22)25-8-4-23(5-9-25)18-28(19-34(46)26-10-6-24(21-40)7-11-26)37(48)42-29-13-15-31-33(20-29)44-45-35(31)39/h4-5,8-9,12-15,17,20,24,26,28,32H,2-3,6-7,10-11,16,18-19,21,40H2,1H3,(H,41,49)(H,42,48)(H,43,47)(H,44,45)/t24?,26?,28?,32-/m0/s1
InChIKeyGNANTHDSCJPCBB-FLNQBXOASA-N
XLogP5.72
TPSA159.07 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.25
LogP ≤ 55.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-[4-[4-[4-(aminomethyl)cyclohexyl]-2-[(3-chloro-2H-indazol-6-yl)carbamoyl]-4-oxobutyl]phenyl]-3-methyl-N-[(3S)-2-oxopiperidin-3-yl]benzamide with MolForge

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Related Compounds

4-[4-[4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-propan-2-ylbenzamide
CID 158465432
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]anilino]-3-oxopropyl]phenyl]-3-methyl-N-(2-oxopiperidin-3-yl)benzamide;hydrochloride
CID 122528093
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide
CID 146779405
(2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide
CID 148680651
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide
CID 147844285
(2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide
CID 160612816
4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide;hydrochloride
CID 122484110
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(7-fluoro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]benzamide
CID 122528224
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-methyl-4-(piperidin-4-ylsulfamoyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide
CID 158482576
4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide
CID 161278176
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-(4-cyano-2-methylphenyl)phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 159457382
tert-butyl N-[[4-[[(2S)-1-[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]anilino]-3-[4-[2-methyl-4-[(2-oxopiperidin-3-yl)carbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 131750069

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(aminomethyl)cyclohexyl]-2-[(3-chloro-2H-indazol-6-yl)carbamoyl]-4-oxobutyl]phenyl]-3-methyl-N-[(3S)-2-oxopiperidin-3-yl]benzamide?
The IUPAC name of 4-[4-[4-[4-(aminomethyl)cyclohexyl]-2-[(3-chloro-2H-indazol-6-yl)carbamoyl]-4-oxobutyl]phenyl]-3-methyl-N-[(3S)-2-oxopiperidin-3-yl]benzamide (CID 147669936) is 4-[4-[4-[4-(aminomethyl)cyclohexyl]-2-[(3-chloro-2H-indazol-6-yl)carbamoyl]-4-oxobutyl]phenyl]-3-methyl-N-[(3S)-2-oxopiperidin-3-yl]benzamide.
What is the SMILES notation for 4-[4-[4-[4-(aminomethyl)cyclohexyl]-2-[(3-chloro-2H-indazol-6-yl)carbamoyl]-4-oxobutyl]phenyl]-3-methyl-N-[(3S)-2-oxopiperidin-3-yl]benzamide?
The canonical SMILES for 4-[4-[4-[4-(aminomethyl)cyclohexyl]-2-[(3-chloro-2H-indazol-6-yl)carbamoyl]-4-oxobutyl]phenyl]-3-methyl-N-[(3S)-2-oxopiperidin-3-yl]benzamide is Cc1cc(C(=O)N[C@H]2CCCNC2=O)ccc1-c1ccc(CC(CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3c(Cl)[nH]nc3c2)cc1.
What is the InChIKey of 4-[4-[4-[4-(aminomethyl)cyclohexyl]-2-[(3-chloro-2H-indazol-6-yl)carbamoyl]-4-oxobutyl]phenyl]-3-methyl-N-[(3S)-2-oxopiperidin-3-yl]benzamide?
The InChIKey is GNANTHDSCJPCBB-FLNQBXOASA-N. The full InChI is InChI=1S/C38H43ClN6O4/c1-22-17-27(36(47)43-32-3-2-16-41-38(32)49)12-14-30(22)25-8-4-23(5-9-25)18-28(19-34(46)26-10-6-24(21-40)7-11-26)37(48)42-29-13-15-31-33(20-29)44-45-35(31)39/h4-5,8-9,12-15,17,20,24,26,28,32H,2-3,6-7,10-11,16,18-19,21,40H2,1H3,(H,41,49)(H,42,48)(H,43,47)(H,44,45)/t24?,26?,28?,32-/m0/s1.
What are the key properties of 4-[4-[4-[4-(aminomethyl)cyclohexyl]-2-[(3-chloro-2H-indazol-6-yl)carbamoyl]-4-oxobutyl]phenyl]-3-methyl-N-[(3S)-2-oxopiperidin-3-yl]benzamide?
4-[4-[4-[4-(aminomethyl)cyclohexyl]-2-[(3-chloro-2H-indazol-6-yl)carbamoyl]-4-oxobutyl]phenyl]-3-methyl-N-[(3S)-2-oxopiperidin-3-yl]benzamide has a molecular weight of 683.25 g/mol, XLogP of 5.72, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(aminomethyl)cyclohexyl]-2-[(3-chloro-2H-indazol-6-yl)carbamoyl]-4-oxobutyl]phenyl]-3-methyl-N-[(3S)-2-oxopiperidin-3-yl]benzamide is sourced from PubChem (CID 147669936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).