3,5-diamino-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide

C31H35N9O4 — CID 70957209

About 3,5-diamino-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide

3,5-diamino-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide (PubChem CID 70957209) has the molecular formula C31H35N9O4 and a molecular weight of 597.68 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide
• PubChem CID: 70957209
• Molecular Formula: C31H35N9O4
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.28
• IUPAC Name: 3,5-diamino-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide
• SMILES: COc1ccc(OCCn2ccc3c(C(=O)N4CCC5(CC4)CN=C(NC(=O)c4nc(C)c(N)nc4N)N5)cccc32)cc1
• InChI: InChI=1S/C31H35N9O4/c1-19-26(32)36-27(33)25(35-19)28(41)37-30-34-18-31(38-30)11-14-40(15-12-31)29(42)23-4-3-5-24-22(23)10-13-39(24)16-17-44-21-8-6-20(43-2)7-9-21/h3-10,13H,11-12,14-18H2,1-2H3,(H4,32,33,36)(H2,34,37,38,41)
• InChIKey: NZIWLLFMLCAFMR-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 175.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide (CID 70957209) is 3,5-diamino-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide is COc1ccc(OCCn2ccc3c(C(=O)N4CCC5(CC4)CN=C(NC(=O)c4nc(C)c(N)nc4N)N5)cccc32)cc1.

What is the InChIKey of 3,5-diamino-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide?

The InChIKey is NZIWLLFMLCAFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O4/c1-19-26(32)36-27(33)25(35-19)28(41)37-30-34-18-31(38-30)11-14-40(15-12-31)29(42)23-4-3-5-24-22(23)10-13-39(24)16-17-44-21-8-6-20(43-2)7-9-21/h3-10,13H,11-12,14-18H2,1-2H3,(H4,32,33,36)(H2,34,37,38,41).

What are the key properties of 3,5-diamino-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide?

3,5-diamino-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide has a molecular weight of 597.68 g/mol, XLogP of 2.36, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide is sourced from PubChem (CID 70957209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).