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

C35H45ClN4O2 — CID 127054362

IUPAC6-chloro-N-[[(3R,5R)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESCC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](C2CCN(C(C)C)CC2)C1=O)c1ccccc1
InChIInChI=1S/C35H45ClN4O2/c1-4-25(26-8-6-5-7-9-26)23-40-19-16-32(38-33(35(40)42)27-14-17-39(18-15-27)24(2)3)22-37-34(41)30-11-10-29-21-31(36)13-12-28(29)20-30/h5-13,20-21,24-25,27,32-33,38H,4,14-19,22-23H2,1-3H3,(H,37,41)/t25-,32-,33-/m1/s1
InChIKeyJPDQABHVCKKMON-PBHCEWPQSA-N
MW589.22 g/mol
LogP6.10
Rot. Bonds9

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

6-chloro-N-[[(3R,5R)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 127054362) has the molecular formula C35H45ClN4O2 and a molecular weight of 589.22 g/mol. Its IUPAC name is 6-chloro-N-[[(3R,5R)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[(3R,5R)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
PubChem CID127054362
Molecular FormulaC35H45ClN4O2
Molecular Weight589.22 g/mol
Exact Mass588.32
IUPAC Name6-chloro-N-[[(3R,5R)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESCC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](C2CCN(C(C)C)CC2)C1=O)c1ccccc1
InChIInChI=1S/C35H45ClN4O2/c1-4-25(26-8-6-5-7-9-26)23-40-19-16-32(38-33(35(40)42)27-14-17-39(18-15-27)24(2)3)22-37-34(41)30-11-10-29-21-31(36)13-12-28(29)20-30/h5-13,20-21,24-25,27,32-33,38H,4,14-19,22-23H2,1-3H3,(H,37,41)/t25-,32-,33-/m1/s1
InChIKeyJPDQABHVCKKMON-PBHCEWPQSA-N
XLogP6.10
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.22
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-[[(3R,5R)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(1-propan-2-ylpiperidin-4-yl)-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)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The IUPAC name of 6-chloro-N-[[(3R,5R)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 127054362) is 6-chloro-N-[[(3R,5R)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[[(3R,5R)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[[(3R,5R)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](C2CCN(C(C)C)CC2)C1=O)c1ccccc1.
What is the InChIKey of 6-chloro-N-[[(3R,5R)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The InChIKey is JPDQABHVCKKMON-PBHCEWPQSA-N. The full InChI is InChI=1S/C35H45ClN4O2/c1-4-25(26-8-6-5-7-9-26)23-40-19-16-32(38-33(35(40)42)27-14-17-39(18-15-27)24(2)3)22-37-34(41)30-11-10-29-21-31(36)13-12-28(29)20-30/h5-13,20-21,24-25,27,32-33,38H,4,14-19,22-23H2,1-3H3,(H,37,41)/t25-,32-,33-/m1/s1.
What are the key properties of 6-chloro-N-[[(3R,5R)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
6-chloro-N-[[(3R,5R)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 589.22 g/mol, XLogP of 6.10, 9 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)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 127054362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).