4-(2,2-dimethylcyclopentyl)-N-[5-[[(2E)-2-hydrazinylidene-2-[5-[1-(oxetan-3-yl)pyrazol-3-yl]-2-pyridinyl]acetyl]amino]-6-methyl-3-pyridinyl]butanamide

C30H38N8O3 — CID 170634315

IUPAC4-(2,2-dimethylcyclopentyl)-N-[5-[[(2E)-2-hydrazinylidene-2-[5-[1-(oxetan-3-yl)pyrazol-3-yl]-2-pyridinyl]acetyl]amino]-6-methyl-3-pyridinyl]butanamide
SMILESCc1ncc(NC(=O)CCCC2CCCC2(C)C)cc1NC(=O)/C(=N/N)c1ccc(-c2ccn(C3COC3)n2)cn1
InChIInChI=1S/C30H38N8O3/c1-19-26(14-22(16-32-19)34-27(39)8-4-6-21-7-5-12-30(21,2)3)35-29(40)28(36-31)25-10-9-20(15-33-25)24-11-13-38(37-24)23-17-41-18-23/h9-11,13-16,21,23H,4-8,12,17-18,31H2,1-3H3,(H,34,39)(H,35,40)/b36-28+
InChIKeyRPDGMEKIURZHPY-FDEZRRJOSA-N
MW558.69 g/mol
LogP4.46
Rot. Bonds10

About 4-(2,2-dimethylcyclopentyl)-N-[5-[[(2E)-2-hydrazinylidene-2-[5-[1-(oxetan-3-yl)pyrazol-3-yl]-2-pyridinyl]acetyl]amino]-6-methyl-3-pyridinyl]butanamide

4-(2,2-dimethylcyclopentyl)-N-[5-[[(2E)-2-hydrazinylidene-2-[5-[1-(oxetan-3-yl)pyrazol-3-yl]-2-pyridinyl]acetyl]amino]-6-methyl-3-pyridinyl]butanamide (PubChem CID 170634315) has the molecular formula C30H38N8O3 and a molecular weight of 558.69 g/mol. Its IUPAC name is 4-(2,2-dimethylcyclopentyl)-N-[5-[[(2E)-2-hydrazinylidene-2-[5-[1-(oxetan-3-yl)pyrazol-3-yl]-2-pyridinyl]acetyl]amino]-6-methyl-3-pyridinyl]butanamide.

Molecular Properties

Compound Name4-(2,2-dimethylcyclopentyl)-N-[5-[[(2E)-2-hydrazinylidene-2-[5-[1-(oxetan-3-yl)pyrazol-3-yl]-2-pyridinyl]acetyl]amino]-6-methyl-3-pyridinyl]butanamide
PubChem CID170634315
Molecular FormulaC30H38N8O3
Molecular Weight558.69 g/mol
Exact Mass558.31
IUPAC Name4-(2,2-dimethylcyclopentyl)-N-[5-[[(2E)-2-hydrazinylidene-2-[5-[1-(oxetan-3-yl)pyrazol-3-yl]-2-pyridinyl]acetyl]amino]-6-methyl-3-pyridinyl]butanamide
SMILESCc1ncc(NC(=O)CCCC2CCCC2(C)C)cc1NC(=O)/C(=N/N)c1ccc(-c2ccn(C3COC3)n2)cn1
InChIInChI=1S/C30H38N8O3/c1-19-26(14-22(16-32-19)34-27(39)8-4-6-21-7-5-12-30(21,2)3)35-29(40)28(36-31)25-10-9-20(15-33-25)24-11-13-38(37-24)23-17-41-18-23/h9-11,13-16,21,23H,4-8,12,17-18,31H2,1-3H3,(H,34,39)(H,35,40)/b36-28+
InChIKeyRPDGMEKIURZHPY-FDEZRRJOSA-N
XLogP4.46
TPSA149.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.69
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylcyclopentyl)-N-[5-[[(2E)-2-hydrazinylidene-2-[5-[1-(oxetan-3-yl)pyrazol-3-yl]-2-pyridinyl]acetyl]amino]-6-methyl-3-pyridinyl]butanamide?
The IUPAC name of 4-(2,2-dimethylcyclopentyl)-N-[5-[[(2E)-2-hydrazinylidene-2-[5-[1-(oxetan-3-yl)pyrazol-3-yl]-2-pyridinyl]acetyl]amino]-6-methyl-3-pyridinyl]butanamide (CID 170634315) is 4-(2,2-dimethylcyclopentyl)-N-[5-[[(2E)-2-hydrazinylidene-2-[5-[1-(oxetan-3-yl)pyrazol-3-yl]-2-pyridinyl]acetyl]amino]-6-methyl-3-pyridinyl]butanamide.
What is the SMILES notation for 4-(2,2-dimethylcyclopentyl)-N-[5-[[(2E)-2-hydrazinylidene-2-[5-[1-(oxetan-3-yl)pyrazol-3-yl]-2-pyridinyl]acetyl]amino]-6-methyl-3-pyridinyl]butanamide?
The canonical SMILES for 4-(2,2-dimethylcyclopentyl)-N-[5-[[(2E)-2-hydrazinylidene-2-[5-[1-(oxetan-3-yl)pyrazol-3-yl]-2-pyridinyl]acetyl]amino]-6-methyl-3-pyridinyl]butanamide is Cc1ncc(NC(=O)CCCC2CCCC2(C)C)cc1NC(=O)/C(=N/N)c1ccc(-c2ccn(C3COC3)n2)cn1.
What is the InChIKey of 4-(2,2-dimethylcyclopentyl)-N-[5-[[(2E)-2-hydrazinylidene-2-[5-[1-(oxetan-3-yl)pyrazol-3-yl]-2-pyridinyl]acetyl]amino]-6-methyl-3-pyridinyl]butanamide?
The InChIKey is RPDGMEKIURZHPY-FDEZRRJOSA-N. The full InChI is InChI=1S/C30H38N8O3/c1-19-26(14-22(16-32-19)34-27(39)8-4-6-21-7-5-12-30(21,2)3)35-29(40)28(36-31)25-10-9-20(15-33-25)24-11-13-38(37-24)23-17-41-18-23/h9-11,13-16,21,23H,4-8,12,17-18,31H2,1-3H3,(H,34,39)(H,35,40)/b36-28+.
What are the key properties of 4-(2,2-dimethylcyclopentyl)-N-[5-[[(2E)-2-hydrazinylidene-2-[5-[1-(oxetan-3-yl)pyrazol-3-yl]-2-pyridinyl]acetyl]amino]-6-methyl-3-pyridinyl]butanamide?
4-(2,2-dimethylcyclopentyl)-N-[5-[[(2E)-2-hydrazinylidene-2-[5-[1-(oxetan-3-yl)pyrazol-3-yl]-2-pyridinyl]acetyl]amino]-6-methyl-3-pyridinyl]butanamide has a molecular weight of 558.69 g/mol, XLogP of 4.46, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylcyclopentyl)-N-[5-[[(2E)-2-hydrazinylidene-2-[5-[1-(oxetan-3-yl)pyrazol-3-yl]-2-pyridinyl]acetyl]amino]-6-methyl-3-pyridinyl]butanamide is sourced from PubChem (CID 170634315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).