3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-6-chloropyrazine-2-carboxamide

C34H39ClN8O3 — CID 58447397

About 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 58447397) has the molecular formula C34H39ClN8O3 and a molecular weight of 643.19 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 58447397
• Molecular Formula: C34H39ClN8O3
• Molecular Weight: 643.19 g/mol
• Exact Mass: 642.28
• IUPAC Name: 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-6-chloropyrazine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(OCCn2ccc3c(C(=O)N4CCC5(CCC(NC(=O)c6nc(Cl)c(N)nc6N)=N5)CC4)cccc32)cc1
• InChI: InChI=1S/C34H39ClN8O3/c1-33(2,3)21-7-9-22(10-8-21)46-20-19-42-16-12-23-24(5-4-6-25(23)42)32(45)43-17-14-34(15-18-43)13-11-26(41-34)38-31(44)27-29(36)40-30(37)28(35)39-27/h4-10,12,16H,11,13-15,17-20H2,1-3H3,(H4,36,37,40)(H,38,41,44)
• InChIKey: YJOLXIZUERGVPC-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 153.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.19
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-6-chloropyrazine-2-carboxamide (CID 58447397) is 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-6-chloropyrazine-2-carboxamide.

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

The canonical SMILES for 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-6-chloropyrazine-2-carboxamide is CC(C)(C)c1ccc(OCCn2ccc3c(C(=O)N4CCC5(CCC(NC(=O)c6nc(Cl)c(N)nc6N)=N5)CC4)cccc32)cc1.

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

The InChIKey is YJOLXIZUERGVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN8O3/c1-33(2,3)21-7-9-22(10-8-21)46-20-19-42-16-12-23-24(5-4-6-25(23)42)32(45)43-17-14-34(15-18-43)13-11-26(41-34)38-31(44)27-29(36)40-30(37)28(35)39-27/h4-10,12,16H,11,13-15,17-20H2,1-3H3,(H4,36,37,40)(H,38,41,44).

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

3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 643.19 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 58447397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).