(2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide

C39H47N5O3 — CID 148680651

IUPAC(2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide
SMILESCc1cc(C(=O)CC2CCNCC2)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C39H47N5O3/c1-25-18-31(37(45)20-27-14-16-41-17-15-27)11-13-35(25)29-6-2-26(3-7-29)19-33(21-38(46)30-8-4-28(23-40)5-9-30)39(47)43-34-12-10-32-24-42-44-36(32)22-34/h2-3,6-7,10-13,18,22,24,27-28,30,33,41H,4-5,8-9,14-17,19-21,23,40H2,1H3,(H,42,44)(H,43,47)/t28?,30?,33-/m1/s1
InChIKeyNRNKBTYDJKNNNS-HBDLUKAESA-N
MW633.84 g/mol
LogP6.63
Rot. Bonds12

About (2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide

(2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide (PubChem CID 148680651) has the molecular formula C39H47N5O3 and a molecular weight of 633.84 g/mol. Its IUPAC name is (2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide
PubChem CID148680651
Molecular FormulaC39H47N5O3
Molecular Weight633.84 g/mol
Exact Mass633.37
IUPAC Name(2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide
SMILESCc1cc(C(=O)CC2CCNCC2)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C39H47N5O3/c1-25-18-31(37(45)20-27-14-16-41-17-15-27)11-13-35(25)29-6-2-26(3-7-29)19-33(21-38(46)30-8-4-28(23-40)5-9-30)39(47)43-34-12-10-32-24-42-44-36(32)22-34/h2-3,6-7,10-13,18,22,24,27-28,30,33,41H,4-5,8-9,14-17,19-21,23,40H2,1H3,(H,42,44)(H,43,47)/t28?,30?,33-/m1/s1
InChIKeyNRNKBTYDJKNNNS-HBDLUKAESA-N
XLogP6.63
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.84
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide
CID 160612816
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 158680688
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
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
(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-[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
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
(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
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide
CID 160977849
(2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide
CID 158677919
tert-butyl 4-[2-[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]-2-oxoethyl]piperidine-1-carboxylate
CID 159060513
4-[3-[2-[[[4-(aminomethyl)cyclohexyl]-hydroxymethyl]amino]-3-(1H-indazol-6-ylamino)-3-oxopropyl]phenyl]-N-piperidin-4-ylbenzamide
CID 123988308

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide?
The IUPAC name of (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) is (2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide.
What is the SMILES notation for (2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide?
The canonical SMILES for (2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide is Cc1cc(C(=O)CC2CCNCC2)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3cn[nH]c3c2)cc1.
What is the InChIKey of (2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide?
The InChIKey is NRNKBTYDJKNNNS-HBDLUKAESA-N. The full InChI is InChI=1S/C39H47N5O3/c1-25-18-31(37(45)20-27-14-16-41-17-15-27)11-13-35(25)29-6-2-26(3-7-29)19-33(21-38(46)30-8-4-28(23-40)5-9-30)39(47)43-34-12-10-32-24-42-44-36(32)22-34/h2-3,6-7,10-13,18,22,24,27-28,30,33,41H,4-5,8-9,14-17,19-21,23,40H2,1H3,(H,42,44)(H,43,47)/t28?,30?,33-/m1/s1.
What are the key properties of (2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide?
(2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide has a molecular weight of 633.84 g/mol, XLogP of 6.63, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide is sourced from PubChem (CID 148680651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).