N-[(2R)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

C30H45N7O3 — CID 58989564

IUPACN-[(2R)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)C(=O)N1CCN(C2CC3CCC(C2)N3C)CC1
InChIInChI=1S/C30H45N7O3/c1-21(28(38)35-17-15-34(16-18-35)26-19-24-7-8-25(20-26)33(24)2)31-29(39)36-12-10-23(11-13-36)37-14-9-22-5-3-4-6-27(22)32-30(37)40/h3-6,21,23-26H,7-20H2,1-2H3,(H,31,39)(H,32,40)/t21-,24?,25?,26?/m1/s1
InChIKeyHJZSDZRPTMIPIE-KVNNJQQXSA-N
MW551.74 g/mol
LogP2.41
Rot. Bonds4

About N-[(2R)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

N-[(2R)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (PubChem CID 58989564) has the molecular formula C30H45N7O3 and a molecular weight of 551.74 g/mol. Its IUPAC name is N-[(2R)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
PubChem CID58989564
Molecular FormulaC30H45N7O3
Molecular Weight551.74 g/mol
Exact Mass551.36
IUPAC NameN-[(2R)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)C(=O)N1CCN(C2CC3CCC(C2)N3C)CC1
InChIInChI=1S/C30H45N7O3/c1-21(28(38)35-17-15-34(16-18-35)26-19-24-7-8-25(20-26)33(24)2)31-29(39)36-12-10-23(11-13-36)37-14-9-22-5-3-4-6-27(22)32-30(37)40/h3-6,21,23-26H,7-20H2,1-2H3,(H,31,39)(H,32,40)/t21-,24?,25?,26?/m1/s1
InChIKeyHJZSDZRPTMIPIE-KVNNJQQXSA-N
XLogP2.41
TPSA91.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.74
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-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-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 10032297
N-[(2R)-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 58989561
N-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 89153336
N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-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 25008813
N-[3-(1-methylindazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 58844857
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
N-[(2R)-3-[3-methyl-4-(methylamino)-5-(trifluoromethyl)phenyl]-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 70888921
N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide
CID 10284075
N-[(2R)-1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 10349993
N-[3-(3,4-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 59260969
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
N-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 71055645

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2R)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (CID 58989564) is N-[(2R)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is C[C@@H](NC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)C(=O)N1CCN(C2CC3CCC(C2)N3C)CC1.
What is the InChIKey of N-[(2R)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?
The InChIKey is HJZSDZRPTMIPIE-KVNNJQQXSA-N. The full InChI is InChI=1S/C30H45N7O3/c1-21(28(38)35-17-15-34(16-18-35)26-19-24-7-8-25(20-26)33(24)2)31-29(39)36-12-10-23(11-13-36)37-14-9-22-5-3-4-6-27(22)32-30(37)40/h3-6,21,23-26H,7-20H2,1-2H3,(H,31,39)(H,32,40)/t21-,24?,25?,26?/m1/s1.
What are the key properties of N-[(2R)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?
N-[(2R)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide has a molecular weight of 551.74 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 58989564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).