N-[[(5S)-1-butyl-2-oxo-7-phenyl-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide

C35H45ClN4O2 — CID 147544932

IUPACN-[[(5S)-1-butyl-2-oxo-7-phenyl-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
SMILESCCCCN1C(=O)C(CCCN2CCCCC2)N[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)CC1c1ccccc1
InChIInChI=1S/C35H45ClN4O2/c1-2-3-21-40-33(26-11-6-4-7-12-26)24-31(38-32(35(40)42)13-10-20-39-18-8-5-9-19-39)25-37-34(41)29-15-14-28-23-30(36)17-16-27(28)22-29/h4,6-7,11-12,14-17,22-23,31-33,38H,2-3,5,8-10,13,18-21,24-25H2,1H3,(H,37,41)/t31-,32?,33?/m0/s1
InChIKeyFPQJYJGVFGZHEI-OACPZOSXSA-N
MW589.22 g/mol
LogP6.59
Rot. Bonds11

About N-[[(5S)-1-butyl-2-oxo-7-phenyl-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide

N-[[(5S)-1-butyl-2-oxo-7-phenyl-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide (PubChem CID 147544932) has the molecular formula C35H45ClN4O2 and a molecular weight of 589.22 g/mol. Its IUPAC name is N-[[(5S)-1-butyl-2-oxo-7-phenyl-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(5S)-1-butyl-2-oxo-7-phenyl-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
PubChem CID147544932
Molecular FormulaC35H45ClN4O2
Molecular Weight589.22 g/mol
Exact Mass588.32
IUPAC NameN-[[(5S)-1-butyl-2-oxo-7-phenyl-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
SMILESCCCCN1C(=O)C(CCCN2CCCCC2)N[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)CC1c1ccccc1
InChIInChI=1S/C35H45ClN4O2/c1-2-3-21-40-33(26-11-6-4-7-12-26)24-31(38-32(35(40)42)13-10-20-39-18-8-5-9-19-39)25-37-34(41)29-15-14-28-23-30(36)17-16-27(28)22-29/h4,6-7,11-12,14-17,22-23,31-33,38H,2-3,5,8-10,13,18-21,24-25H2,1H3,(H,37,41)/t31-,32?,33?/m0/s1
InChIKeyFPQJYJGVFGZHEI-OACPZOSXSA-N
XLogP6.59
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.22
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-1-butyl-2-oxo-7-phenyl-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide?
The IUPAC name of N-[[(5S)-1-butyl-2-oxo-7-phenyl-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide (CID 147544932) is N-[[(5S)-1-butyl-2-oxo-7-phenyl-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide.
What is the SMILES notation for N-[[(5S)-1-butyl-2-oxo-7-phenyl-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide?
The canonical SMILES for N-[[(5S)-1-butyl-2-oxo-7-phenyl-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide is CCCCN1C(=O)C(CCCN2CCCCC2)N[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)CC1c1ccccc1.
What is the InChIKey of N-[[(5S)-1-butyl-2-oxo-7-phenyl-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide?
The InChIKey is FPQJYJGVFGZHEI-OACPZOSXSA-N. The full InChI is InChI=1S/C35H45ClN4O2/c1-2-3-21-40-33(26-11-6-4-7-12-26)24-31(38-32(35(40)42)13-10-20-39-18-8-5-9-19-39)25-37-34(41)29-15-14-28-23-30(36)17-16-27(28)22-29/h4,6-7,11-12,14-17,22-23,31-33,38H,2-3,5,8-10,13,18-21,24-25H2,1H3,(H,37,41)/t31-,32?,33?/m0/s1.
What are the key properties of N-[[(5S)-1-butyl-2-oxo-7-phenyl-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide?
N-[[(5S)-1-butyl-2-oxo-7-phenyl-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide has a molecular weight of 589.22 g/mol, XLogP of 6.59, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-1-butyl-2-oxo-7-phenyl-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide is sourced from PubChem (CID 147544932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).