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

C34H41N9O3 — CID 70957214

IUPAC3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide
SMILESCc1nc(C(=O)NC2=NCC3(CCN(C(=O)c4cccc5c4ccn5CCOc4ccc(C(C)(C)C)cc4)CC3)N2)c(N)nc1N
InChIInChI=1S/C34H41N9O3/c1-21-28(35)39-29(36)27(38-21)30(44)40-32-37-20-34(41-32)13-16-43(17-14-34)31(45)25-6-5-7-26-24(25)12-15-42(26)18-19-46-23-10-8-22(9-11-23)33(2,3)4/h5-12,15H,13-14,16-20H2,1-4H3,(H4,35,36,39)(H2,37,40,41,44)
InChIKeyVPYQVRFJWOQQDD-UHFFFAOYSA-N
MW623.76 g/mol
LogP3.64
Rot. Bonds6

About 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)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-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide (PubChem CID 70957214) has the molecular formula C34H41N9O3 and a molecular weight of 623.76 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide
PubChem CID70957214
Molecular FormulaC34H41N9O3
Molecular Weight623.76 g/mol
Exact Mass623.33
IUPAC Name3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide
SMILESCc1nc(C(=O)NC2=NCC3(CCN(C(=O)c4cccc5c4ccn5CCOc4ccc(C(C)(C)C)cc4)CC3)N2)c(N)nc1N
InChIInChI=1S/C34H41N9O3/c1-21-28(35)39-29(36)27(38-21)30(44)40-32-37-20-34(41-32)13-16-43(17-14-34)31(45)25-6-5-7-26-24(25)12-15-42(26)18-19-46-23-10-8-22(9-11-23)33(2,3)4/h5-12,15H,13-14,16-20H2,1-4H3,(H4,35,36,39)(H2,37,40,41,44)
InChIKeyVPYQVRFJWOQQDD-UHFFFAOYSA-N
XLogP3.64
TPSA165.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.76
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)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-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide (CID 70957214) is 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)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-tert-butylphenoxy)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-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide is Cc1nc(C(=O)NC2=NCC3(CCN(C(=O)c4cccc5c4ccn5CCOc4ccc(C(C)(C)C)cc4)CC3)N2)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide?
The InChIKey is VPYQVRFJWOQQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N9O3/c1-21-28(35)39-29(36)27(38-21)30(44)40-32-37-20-34(41-32)13-16-43(17-14-34)31(45)25-6-5-7-26-24(25)12-15-42(26)18-19-46-23-10-8-22(9-11-23)33(2,3)4/h5-12,15H,13-14,16-20H2,1-4H3,(H4,35,36,39)(H2,37,40,41,44).
What are the key properties of 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)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-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide has a molecular weight of 623.76 g/mol, XLogP of 3.64, 6 rotatable bonds, 4 hydrogen bond donors, and 10 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]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-methylpyrazine-2-carboxamide is sourced from PubChem (CID 70957214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).