N-[[1-(3-methoxyphenyl)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide

C30H33N5O4 — CID 46209034

IUPACN-[[1-(3-methoxyphenyl)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESCOc1cccc(C2(CNC(=O)C3(OCc4cc(=O)n5[nH]c(-c6ccccc6)nc5n4)CCCCC3)CC2)c1
InChIInChI=1S/C30H33N5O4/c1-38-24-12-8-11-22(17-24)29(15-16-29)20-31-27(37)30(13-6-3-7-14-30)39-19-23-18-25(36)35-28(32-23)33-26(34-35)21-9-4-2-5-10-21/h2,4-5,8-12,17-18H,3,6-7,13-16,19-20H2,1H3,(H,31,37)(H,32,33,34)
InChIKeyVWHHYYAVNYPKAV-UHFFFAOYSA-N
MW527.63 g/mol
LogP4.16
Rot. Bonds9

About N-[[1-(3-methoxyphenyl)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide

N-[[1-(3-methoxyphenyl)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (PubChem CID 46209034) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[[1-(3-methoxyphenyl)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(3-methoxyphenyl)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
PubChem CID46209034
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC NameN-[[1-(3-methoxyphenyl)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESCOc1cccc(C2(CNC(=O)C3(OCc4cc(=O)n5[nH]c(-c6ccccc6)nc5n4)CCCCC3)CC2)c1
InChIInChI=1S/C30H33N5O4/c1-38-24-12-8-11-22(17-24)29(15-16-29)20-31-27(37)30(13-6-3-7-14-30)39-19-23-18-25(36)35-28(32-23)33-26(34-35)21-9-4-2-5-10-21/h2,4-5,8-12,17-18H,3,6-7,13-16,19-20H2,1H3,(H,31,37)(H,32,33,34)
InChIKeyVWHHYYAVNYPKAV-UHFFFAOYSA-N
XLogP4.16
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[1-(3-methoxyphenyl)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
CID 46209376
N-(1-ethynylcyclohexyl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
CID 58448031
2-phenyl-5-[[1-(piperidine-1-carbonyl)cyclohexyl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448006
N-(2,5-dimethylpyrazol-3-yl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
CID 46207684
2-chloro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide
CID 58448337
2-phenyl-5-(propan-2-yloxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 123839776
5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448324
4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122001389
2-phenyl-5-[(1-prop-1-en-2-ylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448317
4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid
CID 122014637
5-[(4-methoxyanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53044382
1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 111109756

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methoxyphenyl)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The IUPAC name of N-[[1-(3-methoxyphenyl)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (CID 46209034) is N-[[1-(3-methoxyphenyl)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[[1-(3-methoxyphenyl)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The canonical SMILES for N-[[1-(3-methoxyphenyl)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide is COc1cccc(C2(CNC(=O)C3(OCc4cc(=O)n5[nH]c(-c6ccccc6)nc5n4)CCCCC3)CC2)c1.
What is the InChIKey of N-[[1-(3-methoxyphenyl)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The InChIKey is VWHHYYAVNYPKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-38-24-12-8-11-22(17-24)29(15-16-29)20-31-27(37)30(13-6-3-7-14-30)39-19-23-18-25(36)35-28(32-23)33-26(34-35)21-9-4-2-5-10-21/h2,4-5,8-12,17-18H,3,6-7,13-16,19-20H2,1H3,(H,31,37)(H,32,33,34).
What are the key properties of N-[[1-(3-methoxyphenyl)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
N-[[1-(3-methoxyphenyl)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide has a molecular weight of 527.63 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methoxyphenyl)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide is sourced from PubChem (CID 46209034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).