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

C38H43ClN4O2 — CID 46897153

IUPAC6-chloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESO=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C38H43ClN4O2/c39-33-17-16-30-24-32(15-14-31(30)25-33)37(44)40-26-34-18-23-43(38(45)36(41-34)19-22-42-20-8-3-9-21-42)27-35(28-10-4-1-5-11-28)29-12-6-2-7-13-29/h1-2,4-7,10-17,24-25,34-36,41H,3,8-9,18-23,26-27H2,(H,40,44)/t34-,36-/m0/s1
InChIKeyRAYWGUBSGQJFLB-GIWKVKTRSA-N
MW623.24 g/mol
LogP6.49
Rot. Bonds10

About 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

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 (PubChem CID 46897153) has the molecular formula C38H43ClN4O2 and a molecular weight of 623.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-chloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
PubChem CID46897153
Molecular FormulaC38H43ClN4O2
Molecular Weight623.24 g/mol
Exact Mass622.31
IUPAC Name6-chloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESO=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C38H43ClN4O2/c39-33-17-16-30-24-32(15-14-31(30)25-33)37(44)40-26-34-18-23-43(38(45)36(41-34)19-22-42-20-8-3-9-21-42)27-35(28-10-4-1-5-11-28)29-12-6-2-7-13-29/h1-2,4-7,10-17,24-25,34-36,41H,3,8-9,18-23,26-27H2,(H,40,44)/t34-,36-/m0/s1
InChIKeyRAYWGUBSGQJFLB-GIWKVKTRSA-N
XLogP6.49
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.24
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1)c1ccc2cc(Cl)ccc2c1.
What is the InChIKey of 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?
The InChIKey is RAYWGUBSGQJFLB-GIWKVKTRSA-N. The full InChI is InChI=1S/C38H43ClN4O2/c39-33-17-16-30-24-32(15-14-31(30)25-33)37(44)40-26-34-18-23-43(38(45)36(41-34)19-22-42-20-8-3-9-21-42)27-35(28-10-4-1-5-11-28)29-12-6-2-7-13-29/h1-2,4-7,10-17,24-25,34-36,41H,3,8-9,18-23,26-27H2,(H,40,44)/t34-,36-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 623.24 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46897153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).