2-cyclobutyl-N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]pyrazole-3-carboxamide

C30H37N5O3 — CID 164514340

IUPAC2-cyclobutyl-N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]pyrazole-3-carboxamide
SMILESCC1=CN(O)C=C(C)C1=C1C=CC(=NC(=O)[C@@H](NC(=O)c2ccnn2C2CCC2)C2CCCCCC2)C=C1
InChIInChI=1S/C30H37N5O3/c1-20-18-34(38)19-21(2)27(20)22-12-14-24(15-13-22)32-30(37)28(23-8-5-3-4-6-9-23)33-29(36)26-16-17-31-35(26)25-10-7-11-25/h12-19,23,25,28,38H,3-11H2,1-2H3,(H,33,36)/t28-/m0/s1
InChIKeyCXUKHWBBXXTBQF-NDEPHWFRSA-N
MW515.66 g/mol
LogP5.58
Rot. Bonds5

About 2-cyclobutyl-N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]pyrazole-3-carboxamide

2-cyclobutyl-N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]pyrazole-3-carboxamide (PubChem CID 164514340) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 2-cyclobutyl-N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-cyclobutyl-N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]pyrazole-3-carboxamide
PubChem CID164514340
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC Name2-cyclobutyl-N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]pyrazole-3-carboxamide
SMILESCC1=CN(O)C=C(C)C1=C1C=CC(=NC(=O)[C@@H](NC(=O)c2ccnn2C2CCC2)C2CCCCCC2)C=C1
InChIInChI=1S/C30H37N5O3/c1-20-18-34(38)19-21(2)27(20)22-12-14-24(15-13-22)32-30(37)28(23-8-5-3-4-6-9-23)33-29(36)26-16-17-31-35(26)25-10-7-11-25/h12-19,23,25,28,38H,3-11H2,1-2H3,(H,33,36)/t28-/m0/s1
InChIKeyCXUKHWBBXXTBQF-NDEPHWFRSA-N
XLogP5.58
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]pyrazole-3-carboxamide?
The IUPAC name of 2-cyclobutyl-N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]pyrazole-3-carboxamide (CID 164514340) is 2-cyclobutyl-N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-cyclobutyl-N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-cyclobutyl-N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]pyrazole-3-carboxamide is CC1=CN(O)C=C(C)C1=C1C=CC(=NC(=O)[C@@H](NC(=O)c2ccnn2C2CCC2)C2CCCCCC2)C=C1.
What is the InChIKey of 2-cyclobutyl-N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]pyrazole-3-carboxamide?
The InChIKey is CXUKHWBBXXTBQF-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-20-18-34(38)19-21(2)27(20)22-12-14-24(15-13-22)32-30(37)28(23-8-5-3-4-6-9-23)33-29(36)26-16-17-31-35(26)25-10-7-11-25/h12-19,23,25,28,38H,3-11H2,1-2H3,(H,33,36)/t28-/m0/s1.
What are the key properties of 2-cyclobutyl-N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]pyrazole-3-carboxamide?
2-cyclobutyl-N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]pyrazole-3-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 164514340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).