N-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide

C23H25N7O3 — CID 71276417

IUPACN-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide
SMILESNc1n[nH]c(C(=O)N2CCC(NC(=O)c3ccc4[nH]c5c(c4c3)C3(CCCC5=O)CC3)C2)n1
InChIInChI=1S/C23H25N7O3/c24-22-27-19(28-29-22)21(33)30-9-5-13(11-30)25-20(32)12-3-4-15-14(10-12)17-18(26-15)16(31)2-1-6-23(17)7-8-23/h3-4,10,13,26H,1-2,5-9,11H2,(H,25,32)(H3,24,27,28,29)
InChIKeyXBEPBXYWWXCVJN-UHFFFAOYSA-N
MW447.50 g/mol
LogP1.91
Rot. Bonds3

About N-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide

N-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide (PubChem CID 71276417) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide
PubChem CID71276417
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC NameN-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide
SMILESNc1n[nH]c(C(=O)N2CCC(NC(=O)c3ccc4[nH]c5c(c4c3)C3(CCCC5=O)CC3)C2)n1
InChIInChI=1S/C23H25N7O3/c24-22-27-19(28-29-22)21(33)30-9-5-13(11-30)25-20(32)12-3-4-15-14(10-12)17-18(26-15)16(31)2-1-6-23(17)7-8-23/h3-4,10,13,26H,1-2,5-9,11H2,(H,25,32)(H3,24,27,28,29)
InChIKeyXBEPBXYWWXCVJN-UHFFFAOYSA-N
XLogP1.91
TPSA149.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide?
The IUPAC name of N-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide (CID 71276417) is N-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide is Nc1n[nH]c(C(=O)N2CCC(NC(=O)c3ccc4[nH]c5c(c4c3)C3(CCCC5=O)CC3)C2)n1.
What is the InChIKey of N-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide?
The InChIKey is XBEPBXYWWXCVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c24-22-27-19(28-29-22)21(33)30-9-5-13(11-30)25-20(32)12-3-4-15-14(10-12)17-18(26-15)16(31)2-1-6-23(17)7-8-23/h3-4,10,13,26H,1-2,5-9,11H2,(H,25,32)(H3,24,27,28,29).
What are the key properties of N-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide?
N-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 1.91, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 71276417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).