(3R)-1-[(3R)-3-[(1S)-1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-methyl-4-(methylamino)butan-1-one

C29H41ClN2O4 — CID 58246761

IUPAC(3R)-1-[(3R)-3-[(1S)-1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-methyl-4-(methylamino)butan-1-one
SMILESCNC[C@H](C)CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cc(Cl)ccc2Oc2ccccc2)C1
InChIInChI=1S/C29H41ClN2O4/c1-22(20-31-2)18-28(33)32-16-9-10-23(21-32)29(34,15-7-8-17-35-3)26-19-24(30)13-14-27(26)36-25-11-5-4-6-12-25/h4-6,11-14,19,22-23,31,34H,7-10,15-18,20-21H2,1-3H3/t22-,23-,29+/m1/s1
InChIKeyZYEJVLGMFMECFN-SGQNLQFHSA-N
MW517.11 g/mol
LogP5.62
Rot. Bonds13

About (3R)-1-[(3R)-3-[(1S)-1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-methyl-4-(methylamino)butan-1-one

(3R)-1-[(3R)-3-[(1S)-1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-methyl-4-(methylamino)butan-1-one (PubChem CID 58246761) has the molecular formula C29H41ClN2O4 and a molecular weight of 517.11 g/mol. Its IUPAC name is (3R)-1-[(3R)-3-[(1S)-1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-methyl-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name(3R)-1-[(3R)-3-[(1S)-1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-methyl-4-(methylamino)butan-1-one
PubChem CID58246761
Molecular FormulaC29H41ClN2O4
Molecular Weight517.11 g/mol
Exact Mass516.28
IUPAC Name(3R)-1-[(3R)-3-[(1S)-1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-methyl-4-(methylamino)butan-1-one
SMILESCNC[C@H](C)CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cc(Cl)ccc2Oc2ccccc2)C1
InChIInChI=1S/C29H41ClN2O4/c1-22(20-31-2)18-28(33)32-16-9-10-23(21-32)29(34,15-7-8-17-35-3)26-19-24(30)13-14-27(26)36-25-11-5-4-6-12-25/h4-6,11-14,19,22-23,31,34H,7-10,15-18,20-21H2,1-3H3/t22-,23-,29+/m1/s1
InChIKeyZYEJVLGMFMECFN-SGQNLQFHSA-N
XLogP5.62
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.11
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3R)-3-[(1S)-1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-methyl-4-(methylamino)butan-1-one?
The IUPAC name of (3R)-1-[(3R)-3-[(1S)-1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-methyl-4-(methylamino)butan-1-one (CID 58246761) is (3R)-1-[(3R)-3-[(1S)-1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-methyl-4-(methylamino)butan-1-one.
What is the SMILES notation for (3R)-1-[(3R)-3-[(1S)-1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-methyl-4-(methylamino)butan-1-one?
The canonical SMILES for (3R)-1-[(3R)-3-[(1S)-1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-methyl-4-(methylamino)butan-1-one is CNC[C@H](C)CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cc(Cl)ccc2Oc2ccccc2)C1.
What is the InChIKey of (3R)-1-[(3R)-3-[(1S)-1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-methyl-4-(methylamino)butan-1-one?
The InChIKey is ZYEJVLGMFMECFN-SGQNLQFHSA-N. The full InChI is InChI=1S/C29H41ClN2O4/c1-22(20-31-2)18-28(33)32-16-9-10-23(21-32)29(34,15-7-8-17-35-3)26-19-24(30)13-14-27(26)36-25-11-5-4-6-12-25/h4-6,11-14,19,22-23,31,34H,7-10,15-18,20-21H2,1-3H3/t22-,23-,29+/m1/s1.
What are the key properties of (3R)-1-[(3R)-3-[(1S)-1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-methyl-4-(methylamino)butan-1-one?
(3R)-1-[(3R)-3-[(1S)-1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-methyl-4-(methylamino)butan-1-one has a molecular weight of 517.11 g/mol, XLogP of 5.62, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3R)-3-[(1S)-1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-methyl-4-(methylamino)butan-1-one is sourced from PubChem (CID 58246761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).