6-chloro-N-[[(3R,5R)-3-(2-methyl-2-piperidin-1-ylpropyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C36H47ClN4O2 — CID 46897444

IUPAC6-chloro-N-[[(3R,5R)-3-(2-methyl-2-piperidin-1-ylpropyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESCC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CC(C)(C)N2CCCCC2)C1=O)c1ccccc1
InChIInChI=1S/C36H47ClN4O2/c1-4-26(27-11-7-5-8-12-27)25-40-20-17-32(39-33(35(40)43)23-36(2,3)41-18-9-6-10-19-41)24-38-34(42)30-14-13-29-22-31(37)16-15-28(29)21-30/h5,7-8,11-16,21-22,26,32-33,39H,4,6,9-10,17-20,23-25H2,1-3H3,(H,38,42)/t26-,32-,33-/m1/s1
InChIKeyUNIUHTXBGLCPAQ-AWHRAJPHSA-N
MW603.25 g/mol
LogP6.63
Rot. Bonds10

About 6-chloro-N-[[(3R,5R)-3-(2-methyl-2-piperidin-1-ylpropyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

6-chloro-N-[[(3R,5R)-3-(2-methyl-2-piperidin-1-ylpropyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 46897444) has the molecular formula C36H47ClN4O2 and a molecular weight of 603.25 g/mol. Its IUPAC name is 6-chloro-N-[[(3R,5R)-3-(2-methyl-2-piperidin-1-ylpropyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[(3R,5R)-3-(2-methyl-2-piperidin-1-ylpropyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
PubChem CID46897444
Molecular FormulaC36H47ClN4O2
Molecular Weight603.25 g/mol
Exact Mass602.34
IUPAC Name6-chloro-N-[[(3R,5R)-3-(2-methyl-2-piperidin-1-ylpropyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESCC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CC(C)(C)N2CCCCC2)C1=O)c1ccccc1
InChIInChI=1S/C36H47ClN4O2/c1-4-26(27-11-7-5-8-12-27)25-40-20-17-32(39-33(35(40)43)23-36(2,3)41-18-9-6-10-19-41)24-38-34(42)30-14-13-29-22-31(37)16-15-28(29)21-30/h5,7-8,11-16,21-22,26,32-33,39H,4,6,9-10,17-20,23-25H2,1-3H3,(H,38,42)/t26-,32-,33-/m1/s1
InChIKeyUNIUHTXBGLCPAQ-AWHRAJPHSA-N
XLogP6.63
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.25
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-[[(3R,5R)-3-(2-methyl-2-piperidin-1-ylpropyl)-2-oxo-1-[(2S)-2-phenylbutyl]-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,5R)-3-(2-methyl-2-piperidin-1-ylpropyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The IUPAC name of 6-chloro-N-[[(3R,5R)-3-(2-methyl-2-piperidin-1-ylpropyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 46897444) is 6-chloro-N-[[(3R,5R)-3-(2-methyl-2-piperidin-1-ylpropyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[[(3R,5R)-3-(2-methyl-2-piperidin-1-ylpropyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[[(3R,5R)-3-(2-methyl-2-piperidin-1-ylpropyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CC(C)(C)N2CCCCC2)C1=O)c1ccccc1.
What is the InChIKey of 6-chloro-N-[[(3R,5R)-3-(2-methyl-2-piperidin-1-ylpropyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The InChIKey is UNIUHTXBGLCPAQ-AWHRAJPHSA-N. The full InChI is InChI=1S/C36H47ClN4O2/c1-4-26(27-11-7-5-8-12-27)25-40-20-17-32(39-33(35(40)43)23-36(2,3)41-18-9-6-10-19-41)24-38-34(42)30-14-13-29-22-31(37)16-15-28(29)21-30/h5,7-8,11-16,21-22,26,32-33,39H,4,6,9-10,17-20,23-25H2,1-3H3,(H,38,42)/t26-,32-,33-/m1/s1.
What are the key properties of 6-chloro-N-[[(3R,5R)-3-(2-methyl-2-piperidin-1-ylpropyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
6-chloro-N-[[(3R,5R)-3-(2-methyl-2-piperidin-1-ylpropyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 603.25 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[(3R,5R)-3-(2-methyl-2-piperidin-1-ylpropyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 46897444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).