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

C27H33N5O3 — CID 164514337

IUPACN-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCC1=CN(O)C=C(C)C1=C1C=CC(=NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCCC2)C=C1
InChIInChI=1S/C27H33N5O3/c1-18-16-32(35)17-19(2)24(18)20-10-12-22(13-11-20)29-27(34)25(21-8-6-4-5-7-9-21)30-26(33)23-14-15-28-31(23)3/h10-17,21,25,35H,4-9H2,1-3H3,(H,30,33)/t25-/m0/s1
InChIKeyYEYCHDXNQAVKRV-VWLOTQADSA-N
MW475.59 g/mol
LogP4.39
Rot. Bonds4

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

N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 164514337) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID164514337
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC NameN-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCC1=CN(O)C=C(C)C1=C1C=CC(=NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCCC2)C=C1
InChIInChI=1S/C27H33N5O3/c1-18-16-32(35)17-19(2)24(18)20-10-12-22(13-11-20)29-27(34)25(21-8-6-4-5-7-9-21)30-26(33)23-14-15-28-31(23)3/h10-17,21,25,35H,4-9H2,1-3H3,(H,30,33)/t25-/m0/s1
InChIKeyYEYCHDXNQAVKRV-VWLOTQADSA-N
XLogP4.39
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.39
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 N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 164514337) is N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is CC1=CN(O)C=C(C)C1=C1C=CC(=NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCCC2)C=C1.
What is the InChIKey of N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is YEYCHDXNQAVKRV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-18-16-32(35)17-19(2)24(18)20-10-12-22(13-11-20)29-27(34)25(21-8-6-4-5-7-9-21)30-26(33)23-14-15-28-31(23)3/h10-17,21,25,35H,4-9H2,1-3H3,(H,30,33)/t25-/m0/s1.
What are the key properties of N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 164514337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).