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;3-amino-1H-1,2,4-triazole-5-carboxylic acid;N-cyclopentyl-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide

C47H53N13O7 — CID 161108947

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;3-amino-1H-1,2,4-triazole-5-carboxylic acid;N-cyclopentyl-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;3-amino-1H-1,2,4-triazole-5-carboxylic acid;N-cyclopentyl-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide (PubChem CID 161108947) has the molecular formula C47H53N13O7 and a molecular weight of 912.02 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;3-amino-1H-1,2,4-triazole-5-carboxylic acid;N-cyclopentyl-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide.

Molecular Properties

• Compound Name: 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;3-amino-1H-1,2,4-triazole-5-carboxylic acid;N-cyclopentyl-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide
• PubChem CID: 161108947
• Molecular Formula: C47H53N13O7
• Molecular Weight: 912.02 g/mol
• Exact Mass: 911.42
• IUPAC Name: 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;3-amino-1H-1,2,4-triazole-5-carboxylic acid;N-cyclopentyl-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide
• SMILES: Nc1n[nH]c(C(=O)N2CCC(NC(=O)c3ccc4[nH]c5c(c4c3)C3(CCCC5=O)CC3)C2)n1.Nc1n[nH]c(C(=O)O)n1.O=C(NC1CCCC1)c1ccc2[nH]c3c(c2c1)C1(CCCC3=O)CC1
• InChI: InChI=1S/C23H25N7O3.C21H24N2O2.C3H4N4O2/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;24-17-6-3-9-21(10-11-21)18-15-12-13(7-8-16(15)23-19(17)18)20(25)22-14-4-1-2-5-14;4-3-5-1(2(8)9)6-7-3/h3-4,10,13,26H,1-2,5-9,11H2,(H,25,32)(H3,24,27,28,29);7-8,12,14,23H,1-6,9-11H2,(H,22,25);(H,8,9)(H3,4,5,6,7)
• InChIKey: UJLBVXPHPOTZMU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 316.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	912.02
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

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;3-amino-1H-1,2,4-triazole-5-carboxylic acid;N-cyclopentyl-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;3-amino-1H-1,2,4-triazole-5-carboxylic acid;N-cyclopentyl-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide (CID 161108947) 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;3-amino-1H-1,2,4-triazole-5-carboxylic acid;N-cyclopentyl-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;3-amino-1H-1,2,4-triazole-5-carboxylic acid;N-cyclopentyl-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;3-amino-1H-1,2,4-triazole-5-carboxylic acid;N-cyclopentyl-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.Nc1n[nH]c(C(=O)O)n1.O=C(NC1CCCC1)c1ccc2[nH]c3c(c2c1)C1(CCCC3=O)CC1.

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;3-amino-1H-1,2,4-triazole-5-carboxylic acid;N-cyclopentyl-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide?

The InChIKey is UJLBVXPHPOTZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3.C21H24N2O2.C3H4N4O2/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;24-17-6-3-9-21(10-11-21)18-15-12-13(7-8-16(15)23-19(17)18)20(25)22-14-4-1-2-5-14;4-3-5-1(2(8)9)6-7-3/h3-4,10,13,26H,1-2,5-9,11H2,(H,25,32)(H3,24,27,28,29);7-8,12,14,23H,1-6,9-11H2,(H,22,25);(H,8,9)(H3,4,5,6,7).

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;3-amino-1H-1,2,4-triazole-5-carboxylic acid;N-cyclopentyl-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;3-amino-1H-1,2,4-triazole-5-carboxylic acid;N-cyclopentyl-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide has a molecular weight of 912.02 g/mol, XLogP of 5.23, 6 rotatable bonds, 9 hydrogen bond donors, and 12 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;3-amino-1H-1,2,4-triazole-5-carboxylic acid;N-cyclopentyl-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 161108947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).