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

C32H42N2O3 — CID 25010612

IUPAC6-tert-butyl-N-[(1R,3S)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-2H-chromene-3-carboxamide
SMILESCOc1ccc(C2CCN(C[C@H]3CC[C@@H](NC(=O)C4=Cc5cc(C(C)(C)C)ccc5OC4)C3)CC2)cc1
InChIInChI=1S/C32H42N2O3/c1-32(2,3)27-8-12-30-25(19-27)18-26(21-37-30)31(35)33-28-9-5-22(17-28)20-34-15-13-24(14-16-34)23-6-10-29(36-4)11-7-23/h6-8,10-12,18-19,22,24,28H,5,9,13-17,20-21H2,1-4H3,(H,33,35)/t22-,28+/m0/s1
InChIKeyDQJNCWPOMNZQOF-RBISFHTESA-N
MW502.70 g/mol
LogP5.93
Rot. Bonds6

About 6-tert-butyl-N-[(1R,3S)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-2H-chromene-3-carboxamide

6-tert-butyl-N-[(1R,3S)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-2H-chromene-3-carboxamide (PubChem CID 25010612) has the molecular formula C32H42N2O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is 6-tert-butyl-N-[(1R,3S)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-[(1R,3S)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-2H-chromene-3-carboxamide
PubChem CID25010612
Molecular FormulaC32H42N2O3
Molecular Weight502.70 g/mol
Exact Mass502.32
IUPAC Name6-tert-butyl-N-[(1R,3S)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-2H-chromene-3-carboxamide
SMILESCOc1ccc(C2CCN(C[C@H]3CC[C@@H](NC(=O)C4=Cc5cc(C(C)(C)C)ccc5OC4)C3)CC2)cc1
InChIInChI=1S/C32H42N2O3/c1-32(2,3)27-8-12-30-25(19-27)18-26(21-37-30)31(35)33-28-9-5-22(17-28)20-34-15-13-24(14-16-34)23-6-10-29(36-4)11-7-23/h6-8,10-12,18-19,22,24,28H,5,9,13-17,20-21H2,1-4H3,(H,33,35)/t22-,28+/m0/s1
InChIKeyDQJNCWPOMNZQOF-RBISFHTESA-N
XLogP5.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[(1R,3S)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-2H-chromene-3-carboxamide?
The IUPAC name of 6-tert-butyl-N-[(1R,3S)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-2H-chromene-3-carboxamide (CID 25010612) is 6-tert-butyl-N-[(1R,3S)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-2H-chromene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-[(1R,3S)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-2H-chromene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-N-[(1R,3S)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-2H-chromene-3-carboxamide is COc1ccc(C2CCN(C[C@H]3CC[C@@H](NC(=O)C4=Cc5cc(C(C)(C)C)ccc5OC4)C3)CC2)cc1.
What is the InChIKey of 6-tert-butyl-N-[(1R,3S)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-2H-chromene-3-carboxamide?
The InChIKey is DQJNCWPOMNZQOF-RBISFHTESA-N. The full InChI is InChI=1S/C32H42N2O3/c1-32(2,3)27-8-12-30-25(19-27)18-26(21-37-30)31(35)33-28-9-5-22(17-28)20-34-15-13-24(14-16-34)23-6-10-29(36-4)11-7-23/h6-8,10-12,18-19,22,24,28H,5,9,13-17,20-21H2,1-4H3,(H,33,35)/t22-,28+/m0/s1.
What are the key properties of 6-tert-butyl-N-[(1R,3S)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-2H-chromene-3-carboxamide?
6-tert-butyl-N-[(1R,3S)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-2H-chromene-3-carboxamide has a molecular weight of 502.70 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[(1R,3S)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-2H-chromene-3-carboxamide is sourced from PubChem (CID 25010612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).