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

C36H40N4O2 — CID 127054093

IUPACN-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-piperidin-4-yl-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESO=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](C2CCNCC2)N1)c1ccc2ccccc2c1
InChIInChI=1S/C36H40N4O2/c41-35(31-16-15-26-9-7-8-14-30(26)23-31)38-24-32-19-22-40(36(42)34(39-32)29-17-20-37-21-18-29)25-33(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-16,23,29,32-34,37,39H,17-22,24-25H2,(H,38,41)/t32-,34-/m0/s1
InChIKeyYTNMWQMBKAZCMS-TWJUONSBSA-N
MW560.74 g/mol
LogP4.96
Rot. Bonds8

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

N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-piperidin-4-yl-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 127054093) has the molecular formula C36H40N4O2 and a molecular weight of 560.74 g/mol. Its IUPAC name is N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-piperidin-4-yl-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-piperidin-4-yl-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
PubChem CID127054093
Molecular FormulaC36H40N4O2
Molecular Weight560.74 g/mol
Exact Mass560.32
IUPAC NameN-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-piperidin-4-yl-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESO=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](C2CCNCC2)N1)c1ccc2ccccc2c1
InChIInChI=1S/C36H40N4O2/c41-35(31-16-15-26-9-7-8-14-30(26)23-31)38-24-32-19-22-40(36(42)34(39-32)29-17-20-37-21-18-29)25-33(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-16,23,29,32-34,37,39H,17-22,24-25H2,(H,38,41)/t32-,34-/m0/s1
InChIKeyYTNMWQMBKAZCMS-TWJUONSBSA-N
XLogP4.96
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-piperidin-4-yl-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The IUPAC name of N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-piperidin-4-yl-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 127054093) is N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-piperidin-4-yl-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-piperidin-4-yl-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-piperidin-4-yl-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is O=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](C2CCNCC2)N1)c1ccc2ccccc2c1.
What is the InChIKey of N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-piperidin-4-yl-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The InChIKey is YTNMWQMBKAZCMS-TWJUONSBSA-N. The full InChI is InChI=1S/C36H40N4O2/c41-35(31-16-15-26-9-7-8-14-30(26)23-31)38-24-32-19-22-40(36(42)34(39-32)29-17-20-37-21-18-29)25-33(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-16,23,29,32-34,37,39H,17-22,24-25H2,(H,38,41)/t32-,34-/m0/s1.
What are the key properties of N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-piperidin-4-yl-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-piperidin-4-yl-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 560.74 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-piperidin-4-yl-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 127054093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).