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

C29H37N5O3 — CID 164514339

IUPACN-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC1=CN(O)C=C(C)C1=C1C=CC(=NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCCC2)C=C1
InChIInChI=1S/C29H37N5O3/c1-19(2)34-25(15-16-30-34)28(35)32-27(23-9-7-5-6-8-10-23)29(36)31-24-13-11-22(12-14-24)26-20(3)17-33(37)18-21(26)4/h11-19,23,27,37H,5-10H2,1-4H3,(H,32,35)/t27-/m0/s1
InChIKeyNSBSILWPWPOLPX-MHZLTWQESA-N
MW503.65 g/mol
LogP5.44
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-propan-2-ylpyrazole-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-propan-2-ylpyrazole-3-carboxamide (PubChem CID 164514339) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 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-propan-2-ylpyrazole-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-propan-2-ylpyrazole-3-carboxamide
PubChem CID164514339
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC NameN-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC1=CN(O)C=C(C)C1=C1C=CC(=NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCCC2)C=C1
InChIInChI=1S/C29H37N5O3/c1-19(2)34-25(15-16-30-34)28(35)32-27(23-9-7-5-6-8-10-23)29(36)31-24-13-11-22(12-14-24)26-20(3)17-33(37)18-21(26)4/h11-19,23,27,37H,5-10H2,1-4H3,(H,32,35)/t27-/m0/s1
InChIKeyNSBSILWPWPOLPX-MHZLTWQESA-N
XLogP5.44
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.44
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-propan-2-ylpyrazole-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-propan-2-ylpyrazole-3-carboxamide (CID 164514339) is N-[(1S)-1-cycloheptyl-2-[[4-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-propan-2-ylpyrazole-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-propan-2-ylpyrazole-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-propan-2-ylpyrazole-3-carboxamide is CC1=CN(O)C=C(C)C1=C1C=CC(=NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)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-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is NSBSILWPWPOLPX-MHZLTWQESA-N. The full InChI is InChI=1S/C29H37N5O3/c1-19(2)34-25(15-16-30-34)28(35)32-27(23-9-7-5-6-8-10-23)29(36)31-24-13-11-22(12-14-24)26-20(3)17-33(37)18-21(26)4/h11-19,23,27,37H,5-10H2,1-4H3,(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-propan-2-ylpyrazole-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-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 5.44, 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-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 164514339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).