7,7-dimethyl-8-oxo-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide

C25H28N6O3 — CID 71276500

IUPAC7,7-dimethyl-8-oxo-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide
SMILESCC1(C)CC2(CCC2)c2c([nH]c3ccc(C(=O)NC4CCN(C(=O)c5ncn[nH]5)C4)cc23)C1=O
InChIInChI=1S/C25H28N6O3/c1-24(2)12-25(7-3-8-25)18-16-10-14(4-5-17(16)29-19(18)20(24)32)22(33)28-15-6-9-31(11-15)23(34)21-26-13-27-30-21/h4-5,10,13,15,29H,3,6-9,11-12H2,1-2H3,(H,28,33)(H,26,27,30)
InChIKeyZRQHWCOQFSDQMG-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.96
Rot. Bonds3

About 7,7-dimethyl-8-oxo-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide

7,7-dimethyl-8-oxo-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide (PubChem CID 71276500) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 7,7-dimethyl-8-oxo-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide.

Molecular Properties

Compound Name7,7-dimethyl-8-oxo-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide
PubChem CID71276500
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name7,7-dimethyl-8-oxo-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide
SMILESCC1(C)CC2(CCC2)c2c([nH]c3ccc(C(=O)NC4CCN(C(=O)c5ncn[nH]5)C4)cc23)C1=O
InChIInChI=1S/C25H28N6O3/c1-24(2)12-25(7-3-8-25)18-16-10-14(4-5-17(16)29-19(18)20(24)32)22(33)28-15-6-9-31(11-15)23(34)21-26-13-27-30-21/h4-5,10,13,15,29H,3,6-9,11-12H2,1-2H3,(H,28,33)(H,26,27,30)
InChIKeyZRQHWCOQFSDQMG-UHFFFAOYSA-N
XLogP2.96
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 7,7-dimethyl-8-oxo-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-8-oxo-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide?
The IUPAC name of 7,7-dimethyl-8-oxo-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide (CID 71276500) is 7,7-dimethyl-8-oxo-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide.
What is the SMILES notation for 7,7-dimethyl-8-oxo-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide?
The canonical SMILES for 7,7-dimethyl-8-oxo-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide is CC1(C)CC2(CCC2)c2c([nH]c3ccc(C(=O)NC4CCN(C(=O)c5ncn[nH]5)C4)cc23)C1=O.
What is the InChIKey of 7,7-dimethyl-8-oxo-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide?
The InChIKey is ZRQHWCOQFSDQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-24(2)12-25(7-3-8-25)18-16-10-14(4-5-17(16)29-19(18)20(24)32)22(33)28-15-6-9-31(11-15)23(34)21-26-13-27-30-21/h4-5,10,13,15,29H,3,6-9,11-12H2,1-2H3,(H,28,33)(H,26,27,30).
What are the key properties of 7,7-dimethyl-8-oxo-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide?
7,7-dimethyl-8-oxo-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-8-oxo-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide is sourced from PubChem (CID 71276500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).