N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

C38H52N8O3 — CID 91334852

IUPACN-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
SMILESCc1cc(C(C)C(NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C38H52N8O3/c1-25-22-30(23-31-24-39-42-34(25)31)26(2)35(36(47)44-17-10-28(11-18-44)27-8-15-43(3)16-9-27)41-37(48)45-19-13-32(14-20-45)46-21-12-29-6-4-5-7-33(29)40-38(46)49/h4-7,22-24,26-28,32,35H,8-21H2,1-3H3,(H,39,42)(H,40,49)(H,41,48)
InChIKeyFRQDTPFPVKMVRX-UHFFFAOYSA-N
MW668.89 g/mol
LogP5.19
Rot. Bonds6

About N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (PubChem CID 91334852) has the molecular formula C38H52N8O3 and a molecular weight of 668.89 g/mol. Its IUPAC name is N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
PubChem CID91334852
Molecular FormulaC38H52N8O3
Molecular Weight668.89 g/mol
Exact Mass668.42
IUPAC NameN-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
SMILESCc1cc(C(C)C(NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C38H52N8O3/c1-25-22-30(23-31-24-39-42-34(25)31)26(2)35(36(47)44-17-10-28(11-18-44)27-8-15-43(3)16-9-27)41-37(48)45-19-13-32(14-20-45)46-21-12-29-6-4-5-7-33(29)40-38(46)49/h4-7,22-24,26-28,32,35H,8-21H2,1-3H3,(H,39,42)(H,40,49)(H,41,48)
InChIKeyFRQDTPFPVKMVRX-UHFFFAOYSA-N
XLogP5.19
TPSA116.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.89
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 91230521
[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 91475683
2-[4-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate
CID 18452037
N-[3-(7-ethyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 11273879
[(2R)-3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258396
N-[3-(1-methylindazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 11399591
[(3R)-3-(1H-indazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 68610206
[(2R)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-[7-(trifluoromethyl)-1H-indazol-5-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258436
[1-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 68609849
N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 10077700
N-[1-[4-(4-fluorocyclohexyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 58984821
[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258141

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (CID 91334852) is N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is Cc1cc(C(C)C(NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc2cn[nH]c12.
What is the InChIKey of N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?
The InChIKey is FRQDTPFPVKMVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N8O3/c1-25-22-30(23-31-24-39-42-34(25)31)26(2)35(36(47)44-17-10-28(11-18-44)27-8-15-43(3)16-9-27)41-37(48)45-19-13-32(14-20-45)46-21-12-29-6-4-5-7-33(29)40-38(46)49/h4-7,22-24,26-28,32,35H,8-21H2,1-3H3,(H,39,42)(H,40,49)(H,41,48).
What are the key properties of N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?
N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide has a molecular weight of 668.89 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 91334852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).