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

C28H39ClN4O2 — CID 70969314

IUPACN-[[(3R,5S)-1-butyl-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
SMILESCCCCN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCN2CCCCC2)C1=O
InChIInChI=1S/C28H39ClN4O2/c1-2-3-15-33-17-11-25(31-26(28(33)35)12-16-32-13-5-4-6-14-32)20-30-27(34)23-8-7-22-19-24(29)10-9-21(22)18-23/h7-10,18-19,25-26,31H,2-6,11-17,20H2,1H3,(H,30,34)/t25-,26+/m0/s1
InChIKeyWGDCYJIOHAONIR-IZZNHLLZSA-N
MW499.10 g/mol
LogP4.46
Rot. Bonds9

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

N-[[(3R,5S)-1-butyl-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide (PubChem CID 70969314) has the molecular formula C28H39ClN4O2 and a molecular weight of 499.10 g/mol. Its IUPAC name is N-[[(3R,5S)-1-butyl-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(3R,5S)-1-butyl-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
PubChem CID70969314
Molecular FormulaC28H39ClN4O2
Molecular Weight499.10 g/mol
Exact Mass498.28
IUPAC NameN-[[(3R,5S)-1-butyl-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
SMILESCCCCN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCN2CCCCC2)C1=O
InChIInChI=1S/C28H39ClN4O2/c1-2-3-15-33-17-11-25(31-26(28(33)35)12-16-32-13-5-4-6-14-32)20-30-27(34)23-8-7-22-19-24(29)10-9-21(22)18-23/h7-10,18-19,25-26,31H,2-6,11-17,20H2,1H3,(H,30,34)/t25-,26+/m0/s1
InChIKeyWGDCYJIOHAONIR-IZZNHLLZSA-N
XLogP4.46
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.10
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5S)-1-butyl-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide?
The IUPAC name of N-[[(3R,5S)-1-butyl-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide (CID 70969314) is N-[[(3R,5S)-1-butyl-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide.
What is the SMILES notation for N-[[(3R,5S)-1-butyl-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide?
The canonical SMILES for N-[[(3R,5S)-1-butyl-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide is CCCCN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCN2CCCCC2)C1=O.
What is the InChIKey of N-[[(3R,5S)-1-butyl-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide?
The InChIKey is WGDCYJIOHAONIR-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H39ClN4O2/c1-2-3-15-33-17-11-25(31-26(28(33)35)12-16-32-13-5-4-6-14-32)20-30-27(34)23-8-7-22-19-24(29)10-9-21(22)18-23/h7-10,18-19,25-26,31H,2-6,11-17,20H2,1H3,(H,30,34)/t25-,26+/m0/s1.
What are the key properties of N-[[(3R,5S)-1-butyl-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide?
N-[[(3R,5S)-1-butyl-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide has a molecular weight of 499.10 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,5S)-1-butyl-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide is sourced from PubChem (CID 70969314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).