[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-(4-phenylpiperidin-1-yl)methanone

C25H38N2O2 — CID 11618213

IUPAC[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-(4-phenylpiperidin-1-yl)methanone
SMILESCC(C)[C@]1(C(=O)N2CCC(c3ccccc3)CC2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C25H38N2O2/c1-19(2)25(13-8-23(18-25)26-22-11-16-29-17-12-22)24(28)27-14-9-21(10-15-27)20-6-4-3-5-7-20/h3-7,19,21-23,26H,8-18H2,1-2H3/t23-,25+/m1/s1
InChIKeyQPEPWXAREJQKIR-NOZRDPDXSA-N
MW398.59 g/mol
LogP4.36
Rot. Bonds5

About [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-(4-phenylpiperidin-1-yl)methanone

[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 11618213) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-(4-phenylpiperidin-1-yl)methanone
PubChem CID11618213
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-(4-phenylpiperidin-1-yl)methanone
SMILESCC(C)[C@]1(C(=O)N2CCC(c3ccccc3)CC2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C25H38N2O2/c1-19(2)25(13-8-23(18-25)26-22-11-16-29-17-12-22)24(28)27-14-9-21(10-15-27)20-6-4-3-5-7-20/h3-7,19,21-23,26H,8-18H2,1-2H3/t23-,25+/m1/s1
InChIKeyQPEPWXAREJQKIR-NOZRDPDXSA-N
XLogP4.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-(4-phenylpiperidin-1-yl)methanone (CID 11618213) is [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-(4-phenylpiperidin-1-yl)methanone is CC(C)[C@]1(C(=O)N2CCC(c3ccccc3)CC2)CC[C@@H](NC2CCOCC2)C1.
What is the InChIKey of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is QPEPWXAREJQKIR-NOZRDPDXSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-19(2)25(13-8-23(18-25)26-22-11-16-29-17-12-22)24(28)27-14-9-21(10-15-27)20-6-4-3-5-7-20/h3-7,19,21-23,26H,8-18H2,1-2H3/t23-,25+/m1/s1.
What are the key properties of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-(4-phenylpiperidin-1-yl)methanone?
[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 398.59 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 11618213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).