[(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone

C29H40N2O4 — CID 56679709

IUPAC[(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone
SMILESCOCCCC[C@@](O)(c1ccccc1Oc1ccccc1)[C@@H]1CCCN(C(=O)[C@H]2CC[C@@H](N)C2)C1
InChIInChI=1S/C29H40N2O4/c1-34-19-8-7-17-29(33,26-13-5-6-14-27(26)35-25-11-3-2-4-12-25)23-10-9-18-31(21-23)28(32)22-15-16-24(30)20-22/h2-6,11-14,22-24,33H,7-10,15-21,30H2,1H3/t22-,23+,24+,29-/m0/s1
InChIKeyMTWMQVRCFUVEQV-SEAFADMZSA-N
MW480.65 g/mol
LogP4.85
Rot. Bonds10

About [(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone

[(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone (PubChem CID 56679709) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is [(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone
PubChem CID56679709
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Name[(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone
SMILESCOCCCC[C@@](O)(c1ccccc1Oc1ccccc1)[C@@H]1CCCN(C(=O)[C@H]2CC[C@@H](N)C2)C1
InChIInChI=1S/C29H40N2O4/c1-34-19-8-7-17-29(33,26-13-5-6-14-27(26)35-25-11-3-2-4-12-25)23-10-9-18-31(21-23)28(32)22-15-16-24(30)20-22/h2-6,11-14,22-24,33H,7-10,15-21,30H2,1H3/t22-,23+,24+,29-/m0/s1
InChIKeyMTWMQVRCFUVEQV-SEAFADMZSA-N
XLogP4.85
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.85
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 [(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone (CID 56679709) is [(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone is COCCCC[C@@](O)(c1ccccc1Oc1ccccc1)[C@@H]1CCCN(C(=O)[C@H]2CC[C@@H](N)C2)C1.
What is the InChIKey of [(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone?
The InChIKey is MTWMQVRCFUVEQV-SEAFADMZSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-34-19-8-7-17-29(33,26-13-5-6-14-27(26)35-25-11-3-2-4-12-25)23-10-9-18-31(21-23)28(32)22-15-16-24(30)20-22/h2-6,11-14,22-24,33H,7-10,15-21,30H2,1H3/t22-,23+,24+,29-/m0/s1.
What are the key properties of [(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone?
[(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone has a molecular weight of 480.65 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone is sourced from PubChem (CID 56679709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).