N-[[4-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-3-methoxyphenyl]methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide

C31H42N4O4 — CID 45214146

IUPACN-[[4-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-3-methoxyphenyl]methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide
SMILESCOc1cc(CN(C(=O)c2cc(C)nn2C)[C@H]2CCCCNC2=O)ccc1OCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C31H42N4O4/c1-20-16-26(34(4)33-20)30(37)35(25-8-6-7-14-32-29(25)36)19-21-9-12-27(28(17-21)38-5)39-15-13-22-10-11-23-18-24(22)31(23,2)3/h9-10,12,16-17,23-25H,6-8,11,13-15,18-19H2,1-5H3,(H,32,36)/t23-,24-,25-/m0/s1
InChIKeyGWQYRJGQEBCGIH-SDHOMARFSA-N
MW534.70 g/mol
LogP4.81
Rot. Bonds9

About N-[[4-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-3-methoxyphenyl]methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide

N-[[4-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-3-methoxyphenyl]methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide (PubChem CID 45214146) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is N-[[4-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-3-methoxyphenyl]methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-3-methoxyphenyl]methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide
PubChem CID45214146
Molecular FormulaC31H42N4O4
Molecular Weight534.70 g/mol
Exact Mass534.32
IUPAC NameN-[[4-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-3-methoxyphenyl]methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide
SMILESCOc1cc(CN(C(=O)c2cc(C)nn2C)[C@H]2CCCCNC2=O)ccc1OCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C31H42N4O4/c1-20-16-26(34(4)33-20)30(37)35(25-8-6-7-14-32-29(25)36)19-21-9-12-27(28(17-21)38-5)39-15-13-22-10-11-23-18-24(22)31(23,2)3/h9-10,12,16-17,23-25H,6-8,11,13-15,18-19H2,1-5H3,(H,32,36)/t23-,24-,25-/m0/s1
InChIKeyGWQYRJGQEBCGIH-SDHOMARFSA-N
XLogP4.81
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[4-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-3-methoxyphenyl]methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide with MolForge

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Related Compounds

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N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide
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N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
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CID 26336442
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CID 45194158
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CID 42441172
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N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
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N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide
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4-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]benzamide
CID 3382676

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-3-methoxyphenyl]methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide?
The IUPAC name of N-[[4-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-3-methoxyphenyl]methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide (CID 45214146) is N-[[4-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-3-methoxyphenyl]methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[[4-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-3-methoxyphenyl]methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for N-[[4-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-3-methoxyphenyl]methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide is COc1cc(CN(C(=O)c2cc(C)nn2C)[C@H]2CCCCNC2=O)ccc1OCCC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of N-[[4-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-3-methoxyphenyl]methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide?
The InChIKey is GWQYRJGQEBCGIH-SDHOMARFSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-20-16-26(34(4)33-20)30(37)35(25-8-6-7-14-32-29(25)36)19-21-9-12-27(28(17-21)38-5)39-15-13-22-10-11-23-18-24(22)31(23,2)3/h9-10,12,16-17,23-25H,6-8,11,13-15,18-19H2,1-5H3,(H,32,36)/t23-,24-,25-/m0/s1.
What are the key properties of N-[[4-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-3-methoxyphenyl]methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide?
N-[[4-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-3-methoxyphenyl]methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide has a molecular weight of 534.70 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-3-methoxyphenyl]methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 45214146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).