N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C75H86N8O4 — CID 87524447

IUPACN-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESO=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCC2)N1)c1ccc2ccccc2c1.O=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1)c1ccc2ccccc2c1
InChIInChI=1S/C38H44N4O2.C37H42N4O2/c43-37(33-19-18-29-12-8-9-17-32(29)26-33)39-27-34-20-25-42(38(44)36(40-34)21-24-41-22-10-3-11-23-41)28-35(30-13-4-1-5-14-30)31-15-6-2-7-16-31;42-36(32-18-17-28-11-7-8-16-31(28)25-32)38-26-33-19-24-41(37(43)35(39-33)20-23-40-21-9-10-22-40)27-34(29-12-3-1-4-13-29)30-14-5-2-6-15-30/h1-2,4-9,12-19,26,34-36,40H,3,10-11,20-25,27-28H2,(H,39,43);1-8,11-18,25,33-35,39H,9-10,19-24,26-27H2,(H,38,42)/t34-,36-;33-,35-/m00/s1
InChIKeyNMGITXNLXCHQQL-LTTAFHNCSA-N
MW1163.57 g/mol
LogP11.28
Rot. Bonds20

About N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 87524447) has the molecular formula C75H86N8O4 and a molecular weight of 1163.57 g/mol. Its IUPAC name is N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
PubChem CID87524447
Molecular FormulaC75H86N8O4
Molecular Weight1163.57 g/mol
Exact Mass1162.68
IUPAC NameN-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESO=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCC2)N1)c1ccc2ccccc2c1.O=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1)c1ccc2ccccc2c1
InChIInChI=1S/C38H44N4O2.C37H42N4O2/c43-37(33-19-18-29-12-8-9-17-32(29)26-33)39-27-34-20-25-42(38(44)36(40-34)21-24-41-22-10-3-11-23-41)28-35(30-13-4-1-5-14-30)31-15-6-2-7-16-31;42-36(32-18-17-28-11-7-8-16-31(28)25-32)38-26-33-19-24-41(37(43)35(39-33)20-23-40-21-9-10-22-40)27-34(29-12-3-1-4-13-29)30-14-5-2-6-15-30/h1-2,4-9,12-19,26,34-36,40H,3,10-11,20-25,27-28H2,(H,39,43);1-8,11-18,25,33-35,39H,9-10,19-24,26-27H2,(H,38,42)/t34-,36-;33-,35-/m00/s1
InChIKeyNMGITXNLXCHQQL-LTTAFHNCSA-N
XLogP11.28
TPSA129.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001163.57
LogP ≤ 511.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 46897153
N-[[(3R,5R)-3-(aminomethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 127054130
6-chloro-N-[[(3R,5S)-2-oxo-1-[(2R)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3R,5R)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 161313306
N-[[3-[2-(diaminomethylideneamino)oxyethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 74952310
3,4-dichloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
CID 67371747
N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide
CID 46897621
6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 46897348
N-[2-[(3R,5S)-1-(2,2-diphenylethyl)-2-oxo-3-[(2-piperidin-1-ylphenyl)methyl]-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide
CID 127054284
N-[[1-(2-benzylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
CID 91170788
N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-piperidin-4-yl-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 127054093
N-[[(5S)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 70853363
N-[[(3R,5R)-1-[2,2-bis(4-chlorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 127054119

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The IUPAC name of N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 87524447) is N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is O=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCC2)N1)c1ccc2ccccc2c1.O=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1)c1ccc2ccccc2c1.
What is the InChIKey of N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The InChIKey is NMGITXNLXCHQQL-LTTAFHNCSA-N. The full InChI is InChI=1S/C38H44N4O2.C37H42N4O2/c43-37(33-19-18-29-12-8-9-17-32(29)26-33)39-27-34-20-25-42(38(44)36(40-34)21-24-41-22-10-3-11-23-41)28-35(30-13-4-1-5-14-30)31-15-6-2-7-16-31;42-36(32-18-17-28-11-7-8-16-31(28)25-32)38-26-33-19-24-41(37(43)35(39-33)20-23-40-21-9-10-22-40)27-34(29-12-3-1-4-13-29)30-14-5-2-6-15-30/h1-2,4-9,12-19,26,34-36,40H,3,10-11,20-25,27-28H2,(H,39,43);1-8,11-18,25,33-35,39H,9-10,19-24,26-27H2,(H,38,42)/t34-,36-;33-,35-/m00/s1.
What are the key properties of N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 1163.57 g/mol, XLogP of 11.28, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 87524447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).