N-[(2R)-1-[2-(diethylamino)propyl-methylamino]-3-(3,4-diethylphenyl)-1-oxopropan-2-yl]-4-(3-oxo-1,2,5,6-tetrahydro-1,4-benzodiazocin-4-yl)piperidine-1-carboxamide

C37H56N6O3 — CID 142887018

IUPACN-[(2R)-1-[2-(diethylamino)propyl-methylamino]-3-(3,4-diethylphenyl)-1-oxopropan-2-yl]-4-(3-oxo-1,2,5,6-tetrahydro-1,4-benzodiazocin-4-yl)piperidine-1-carboxamide
SMILESCCc1ccc(C[C@@H](NC(=O)N2CCC(N3CCc4ccccc4NCC3=O)CC2)C(=O)N(C)CC(C)N(CC)CC)cc1CC
InChIInChI=1S/C37H56N6O3/c1-7-29-16-15-28(23-30(29)8-2)24-34(36(45)40(6)26-27(5)41(9-3)10-4)39-37(46)42-20-18-32(19-21-42)43-22-17-31-13-11-12-14-33(31)38-25-35(43)44/h11-16,23,27,32,34,38H,7-10,17-22,24-26H2,1-6H3,(H,39,46)/t27?,34-/m1/s1
InChIKeyNBOSGXCPSWGCTA-HLJBDYOOSA-N
MW632.89 g/mol
LogP4.58
Rot. Bonds12

About N-[(2R)-1-[2-(diethylamino)propyl-methylamino]-3-(3,4-diethylphenyl)-1-oxopropan-2-yl]-4-(3-oxo-1,2,5,6-tetrahydro-1,4-benzodiazocin-4-yl)piperidine-1-carboxamide

N-[(2R)-1-[2-(diethylamino)propyl-methylamino]-3-(3,4-diethylphenyl)-1-oxopropan-2-yl]-4-(3-oxo-1,2,5,6-tetrahydro-1,4-benzodiazocin-4-yl)piperidine-1-carboxamide (PubChem CID 142887018) has the molecular formula C37H56N6O3 and a molecular weight of 632.89 g/mol. Its IUPAC name is N-[(2R)-1-[2-(diethylamino)propyl-methylamino]-3-(3,4-diethylphenyl)-1-oxopropan-2-yl]-4-(3-oxo-1,2,5,6-tetrahydro-1,4-benzodiazocin-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[2-(diethylamino)propyl-methylamino]-3-(3,4-diethylphenyl)-1-oxopropan-2-yl]-4-(3-oxo-1,2,5,6-tetrahydro-1,4-benzodiazocin-4-yl)piperidine-1-carboxamide
PubChem CID142887018
Molecular FormulaC37H56N6O3
Molecular Weight632.89 g/mol
Exact Mass632.44
IUPAC NameN-[(2R)-1-[2-(diethylamino)propyl-methylamino]-3-(3,4-diethylphenyl)-1-oxopropan-2-yl]-4-(3-oxo-1,2,5,6-tetrahydro-1,4-benzodiazocin-4-yl)piperidine-1-carboxamide
SMILESCCc1ccc(C[C@@H](NC(=O)N2CCC(N3CCc4ccccc4NCC3=O)CC2)C(=O)N(C)CC(C)N(CC)CC)cc1CC
InChIInChI=1S/C37H56N6O3/c1-7-29-16-15-28(23-30(29)8-2)24-34(36(45)40(6)26-27(5)41(9-3)10-4)39-37(46)42-20-18-32(19-21-42)43-22-17-31-13-11-12-14-33(31)38-25-35(43)44/h11-16,23,27,32,34,38H,7-10,17-22,24-26H2,1-6H3,(H,39,46)/t27?,34-/m1/s1
InChIKeyNBOSGXCPSWGCTA-HLJBDYOOSA-N
XLogP4.58
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.89
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[2-(diethylamino)propyl-methylamino]-3-(3,4-diethylphenyl)-1-oxopropan-2-yl]-4-(3-oxo-1,2,5,6-tetrahydro-1,4-benzodiazocin-4-yl)piperidine-1-carboxamide with MolForge

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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-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 10077832
N-[3-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 10326769
N-[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 58989562
3-[1-[[(2R)-1-(3,4-diethylphenyl)-3-oxopent-4-en-2-yl]amino]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 142887037
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
[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 68824445
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-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 58987908
ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoate
CID 22184521
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-(diethylamino)propyl-methylamino]-3-(3,4-diethylphenyl)-1-oxopropan-2-yl]-4-(3-oxo-1,2,5,6-tetrahydro-1,4-benzodiazocin-4-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2R)-1-[2-(diethylamino)propyl-methylamino]-3-(3,4-diethylphenyl)-1-oxopropan-2-yl]-4-(3-oxo-1,2,5,6-tetrahydro-1,4-benzodiazocin-4-yl)piperidine-1-carboxamide (CID 142887018) is N-[(2R)-1-[2-(diethylamino)propyl-methylamino]-3-(3,4-diethylphenyl)-1-oxopropan-2-yl]-4-(3-oxo-1,2,5,6-tetrahydro-1,4-benzodiazocin-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[2-(diethylamino)propyl-methylamino]-3-(3,4-diethylphenyl)-1-oxopropan-2-yl]-4-(3-oxo-1,2,5,6-tetrahydro-1,4-benzodiazocin-4-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[2-(diethylamino)propyl-methylamino]-3-(3,4-diethylphenyl)-1-oxopropan-2-yl]-4-(3-oxo-1,2,5,6-tetrahydro-1,4-benzodiazocin-4-yl)piperidine-1-carboxamide is CCc1ccc(C[C@@H](NC(=O)N2CCC(N3CCc4ccccc4NCC3=O)CC2)C(=O)N(C)CC(C)N(CC)CC)cc1CC.
What is the InChIKey of N-[(2R)-1-[2-(diethylamino)propyl-methylamino]-3-(3,4-diethylphenyl)-1-oxopropan-2-yl]-4-(3-oxo-1,2,5,6-tetrahydro-1,4-benzodiazocin-4-yl)piperidine-1-carboxamide?
The InChIKey is NBOSGXCPSWGCTA-HLJBDYOOSA-N. The full InChI is InChI=1S/C37H56N6O3/c1-7-29-16-15-28(23-30(29)8-2)24-34(36(45)40(6)26-27(5)41(9-3)10-4)39-37(46)42-20-18-32(19-21-42)43-22-17-31-13-11-12-14-33(31)38-25-35(43)44/h11-16,23,27,32,34,38H,7-10,17-22,24-26H2,1-6H3,(H,39,46)/t27?,34-/m1/s1.
What are the key properties of N-[(2R)-1-[2-(diethylamino)propyl-methylamino]-3-(3,4-diethylphenyl)-1-oxopropan-2-yl]-4-(3-oxo-1,2,5,6-tetrahydro-1,4-benzodiazocin-4-yl)piperidine-1-carboxamide?
N-[(2R)-1-[2-(diethylamino)propyl-methylamino]-3-(3,4-diethylphenyl)-1-oxopropan-2-yl]-4-(3-oxo-1,2,5,6-tetrahydro-1,4-benzodiazocin-4-yl)piperidine-1-carboxamide has a molecular weight of 632.89 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[2-(diethylamino)propyl-methylamino]-3-(3,4-diethylphenyl)-1-oxopropan-2-yl]-4-(3-oxo-1,2,5,6-tetrahydro-1,4-benzodiazocin-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 142887018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).