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

C68H86Cl2N8O4 — CID 161313306

IUPAC6-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
SMILESCC[C@@H](CN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCN2CCCCC2)C1=O)c1ccccc1.CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCN2CCCCC2)C1=O)c1ccccc1
InChIInChI=1S/2C34H43ClN4O2/c2*1-2-25(26-9-5-3-6-10-26)24-39-20-15-31(37-32(34(39)41)16-19-38-17-7-4-8-18-38)23-36-33(40)29-12-11-28-22-30(35)14-13-27(28)21-29/h2*3,5-6,9-14,21-22,25,31-32,37H,2,4,7-8,15-20,23-24H2,1H3,(H,36,40)/t25-,31-,32+;25-,31-,32-/m01/s1
InChIKeyVJEDABSMIFGKKD-MCCCKHCBSA-N
MW1150.39 g/mol
LogP11.70
Rot. Bonds20

About 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

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 (PubChem CID 161313306) has the molecular formula C68H86Cl2N8O4 and a molecular weight of 1150.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID161313306
Molecular FormulaC68H86Cl2N8O4
Molecular Weight1150.39 g/mol
Exact Mass1148.61
IUPAC Name6-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
SMILESCC[C@@H](CN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCN2CCCCC2)C1=O)c1ccccc1.CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCN2CCCCC2)C1=O)c1ccccc1
InChIInChI=1S/2C34H43ClN4O2/c2*1-2-25(26-9-5-3-6-10-26)24-39-20-15-31(37-32(34(39)41)16-19-38-17-7-4-8-18-38)23-36-33(40)29-12-11-28-22-30(35)14-13-27(28)21-29/h2*3,5-6,9-14,21-22,25,31-32,37H,2,4,7-8,15-20,23-24H2,1H3,(H,36,40)/t25-,31-,32+;25-,31-,32-/m01/s1
InChIKeyVJEDABSMIFGKKD-MCCCKHCBSA-N
XLogP11.70
TPSA129.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001150.39
LogP ≤ 511.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](CN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCN2CCCCC2)C1=O)c1ccccc1.CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCN2CCCCC2)C1=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is VJEDABSMIFGKKD-MCCCKHCBSA-N. The full InChI is InChI=1S/2C34H43ClN4O2/c2*1-2-25(26-9-5-3-6-10-26)24-39-20-15-31(37-32(34(39)41)16-19-38-17-7-4-8-18-38)23-36-33(40)29-12-11-28-22-30(35)14-13-27(28)21-29/h2*3,5-6,9-14,21-22,25,31-32,37H,2,4,7-8,15-20,23-24H2,1H3,(H,36,40)/t25-,31-,32+;25-,31-,32-/m01/s1.
What are the key properties of 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?
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 has a molecular weight of 1150.39 g/mol, XLogP of 11.70, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161313306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).