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

C29H35N5O3 — CID 164514338

IUPACN-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-cyclopropylpyrazole-3-carboxamide
SMILESCC1=CN(O)C=C(C)C1=C1C=CC(=NC(=O)[C@@H](NC(=O)c2ccnn2C2CC2)C2CCCCCC2)C=C1
InChIInChI=1S/C29H35N5O3/c1-19-17-33(37)18-20(2)26(19)21-9-11-23(12-10-21)31-29(36)27(22-7-5-3-4-6-8-22)32-28(35)25-15-16-30-34(25)24-13-14-24/h9-12,15-18,22,24,27,37H,3-8,13-14H2,1-2H3,(H,32,35)/t27-/m0/s1
InChIKeyVOUFTTQZRVFTAN-MHZLTWQESA-N
MW501.63 g/mol
LogP5.19
Rot. Bonds5

About N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-cyclopropylpyrazole-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-cyclopropylpyrazole-3-carboxamide (PubChem CID 164514338) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 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-cyclopropylpyrazole-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-cyclopropylpyrazole-3-carboxamide
PubChem CID164514338
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC NameN-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-cyclopropylpyrazole-3-carboxamide
SMILESCC1=CN(O)C=C(C)C1=C1C=CC(=NC(=O)[C@@H](NC(=O)c2ccnn2C2CC2)C2CCCCCC2)C=C1
InChIInChI=1S/C29H35N5O3/c1-19-17-33(37)18-20(2)26(19)21-9-11-23(12-10-21)31-29(36)27(22-7-5-3-4-6-8-22)32-28(35)25-15-16-30-34(25)24-13-14-24/h9-12,15-18,22,24,27,37H,3-8,13-14H2,1-2H3,(H,32,35)/t27-/m0/s1
InChIKeyVOUFTTQZRVFTAN-MHZLTWQESA-N
XLogP5.19
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.19
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-cyclopropylpyrazole-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-cyclopropylpyrazole-3-carboxamide (CID 164514338) is N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-cyclopropylpyrazole-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-cyclopropylpyrazole-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-cyclopropylpyrazole-3-carboxamide is CC1=CN(O)C=C(C)C1=C1C=CC(=NC(=O)[C@@H](NC(=O)c2ccnn2C2CC2)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-cyclopropylpyrazole-3-carboxamide?
The InChIKey is VOUFTTQZRVFTAN-MHZLTWQESA-N. The full InChI is InChI=1S/C29H35N5O3/c1-19-17-33(37)18-20(2)26(19)21-9-11-23(12-10-21)31-29(36)27(22-7-5-3-4-6-8-22)32-28(35)25-15-16-30-34(25)24-13-14-24/h9-12,15-18,22,24,27,37H,3-8,13-14H2,1-2H3,(H,32,35)/t27-/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-cyclopropylpyrazole-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-cyclopropylpyrazole-3-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 5.19, 5 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-cyclopropylpyrazole-3-carboxamide is sourced from PubChem (CID 164514338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).