6-chloro-N-[[(3R,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)diazepan-2-ium-5-yl]methyl]naphthalene-2-carboxamide

C34H44ClN4O2+ — CID 68718539

IUPAC6-chloro-N-[[(3R,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)diazepan-2-ium-5-yl]methyl]naphthalene-2-carboxamide
SMILESCC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)C[C@H](CCN2CCCCC2)[N+]1=O)c1ccccc1
InChIInChI=1S/C34H43ClN4O2/c1-2-27(28-9-5-3-6-10-28)25-38-20-15-26(21-33(39(38)41)16-19-37-17-7-4-8-18-37)24-36-34(40)31-12-11-30-23-32(35)14-13-29(30)22-31/h3,5-6,9-14,22-23,26-27,33H,2,4,7-8,15-21,24-25H2,1H3/p+1/t26-,27+,33-/m0/s1
InChIKeyQERVEOGZLXYKTA-VCQOIINCSA-O
MW576.21 g/mol
LogP7.07
Rot. Bonds10

About 6-chloro-N-[[(3R,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)diazepan-2-ium-5-yl]methyl]naphthalene-2-carboxamide

6-chloro-N-[[(3R,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)diazepan-2-ium-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 68718539) has the molecular formula C34H44ClN4O2+ and a molecular weight of 576.21 g/mol. Its IUPAC name is 6-chloro-N-[[(3R,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)diazepan-2-ium-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[(3R,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)diazepan-2-ium-5-yl]methyl]naphthalene-2-carboxamide
PubChem CID68718539
Molecular FormulaC34H44ClN4O2+
Molecular Weight576.21 g/mol
Exact Mass575.31
IUPAC Name6-chloro-N-[[(3R,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)diazepan-2-ium-5-yl]methyl]naphthalene-2-carboxamide
SMILESCC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)C[C@H](CCN2CCCCC2)[N+]1=O)c1ccccc1
InChIInChI=1S/C34H43ClN4O2/c1-2-27(28-9-5-3-6-10-28)25-38-20-15-26(21-33(39(38)41)16-19-37-17-7-4-8-18-37)24-36-34(40)31-12-11-30-23-32(35)14-13-29(30)22-31/h3,5-6,9-14,22-23,26-27,33H,2,4,7-8,15-21,24-25H2,1H3/p+1/t26-,27+,33-/m0/s1
InChIKeyQERVEOGZLXYKTA-VCQOIINCSA-O
XLogP7.07
TPSA55.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.21
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[(3R,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)diazepan-2-ium-5-yl]methyl]naphthalene-2-carboxamide?
The IUPAC name of 6-chloro-N-[[(3R,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)diazepan-2-ium-5-yl]methyl]naphthalene-2-carboxamide (CID 68718539) is 6-chloro-N-[[(3R,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)diazepan-2-ium-5-yl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[[(3R,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)diazepan-2-ium-5-yl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[[(3R,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)diazepan-2-ium-5-yl]methyl]naphthalene-2-carboxamide is CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)C[C@H](CCN2CCCCC2)[N+]1=O)c1ccccc1.
What is the InChIKey of 6-chloro-N-[[(3R,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)diazepan-2-ium-5-yl]methyl]naphthalene-2-carboxamide?
The InChIKey is QERVEOGZLXYKTA-VCQOIINCSA-O. The full InChI is InChI=1S/C34H43ClN4O2/c1-2-27(28-9-5-3-6-10-28)25-38-20-15-26(21-33(39(38)41)16-19-37-17-7-4-8-18-37)24-36-34(40)31-12-11-30-23-32(35)14-13-29(30)22-31/h3,5-6,9-14,22-23,26-27,33H,2,4,7-8,15-21,24-25H2,1H3/p+1/t26-,27+,33-/m0/s1.
What are the key properties of 6-chloro-N-[[(3R,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)diazepan-2-ium-5-yl]methyl]naphthalene-2-carboxamide?
6-chloro-N-[[(3R,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)diazepan-2-ium-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 576.21 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[(3R,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)diazepan-2-ium-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 68718539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).