N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3H-benzo[f]chromene-2-carboxamide

C32H36N2O3 — CID 69170553

IUPACN-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3H-benzo[f]chromene-2-carboxamide
SMILESCOc1ccc(C2CCN(C[C@@H]3CC[C@H](NC(=O)C4=Cc5c(ccc6ccccc56)OC4)C3)CC2)cc1
InChIInChI=1S/C32H36N2O3/c1-36-28-11-7-23(8-12-28)24-14-16-34(17-15-24)20-22-6-10-27(18-22)33-32(35)26-19-30-29-5-3-2-4-25(29)9-13-31(30)37-21-26/h2-5,7-9,11-13,19,22,24,27H,6,10,14-18,20-21H2,1H3,(H,33,35)/t22-,27+/m1/s1
InChIKeyISHVYTNGWZRQLK-AMGIVPHBSA-N
MW496.65 g/mol
LogP5.79
Rot. Bonds6

About N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3H-benzo[f]chromene-2-carboxamide

N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3H-benzo[f]chromene-2-carboxamide (PubChem CID 69170553) has the molecular formula C32H36N2O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3H-benzo[f]chromene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3H-benzo[f]chromene-2-carboxamide
PubChem CID69170553
Molecular FormulaC32H36N2O3
Molecular Weight496.65 g/mol
Exact Mass496.27
IUPAC NameN-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3H-benzo[f]chromene-2-carboxamide
SMILESCOc1ccc(C2CCN(C[C@@H]3CC[C@H](NC(=O)C4=Cc5c(ccc6ccccc56)OC4)C3)CC2)cc1
InChIInChI=1S/C32H36N2O3/c1-36-28-11-7-23(8-12-28)24-14-16-34(17-15-24)20-22-6-10-27(18-22)33-32(35)26-19-30-29-5-3-2-4-25(29)9-13-31(30)37-21-26/h2-5,7-9,11-13,19,22,24,27H,6,10,14-18,20-21H2,1H3,(H,33,35)/t22-,27+/m1/s1
InChIKeyISHVYTNGWZRQLK-AMGIVPHBSA-N
XLogP5.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3H-benzo[f]chromene-2-carboxamide?
The IUPAC name of N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3H-benzo[f]chromene-2-carboxamide (CID 69170553) is N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3H-benzo[f]chromene-2-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3H-benzo[f]chromene-2-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3H-benzo[f]chromene-2-carboxamide is COc1ccc(C2CCN(C[C@@H]3CC[C@H](NC(=O)C4=Cc5c(ccc6ccccc56)OC4)C3)CC2)cc1.
What is the InChIKey of N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3H-benzo[f]chromene-2-carboxamide?
The InChIKey is ISHVYTNGWZRQLK-AMGIVPHBSA-N. The full InChI is InChI=1S/C32H36N2O3/c1-36-28-11-7-23(8-12-28)24-14-16-34(17-15-24)20-22-6-10-27(18-22)33-32(35)26-19-30-29-5-3-2-4-25(29)9-13-31(30)37-21-26/h2-5,7-9,11-13,19,22,24,27H,6,10,14-18,20-21H2,1H3,(H,33,35)/t22-,27+/m1/s1.
What are the key properties of N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3H-benzo[f]chromene-2-carboxamide?
N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3H-benzo[f]chromene-2-carboxamide has a molecular weight of 496.65 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3H-benzo[f]chromene-2-carboxamide is sourced from PubChem (CID 69170553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).