3,5-diamino-6-methyl-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C30H33N9O3 — CID 70957211

IUPAC3,5-diamino-6-methyl-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCc1nc(C(=O)NC2=NCC3(CCN(C(=O)c4cccc5c4ccn5CCOc4ccccc4)CC3)N2)c(N)nc1N
InChIInChI=1S/C30H33N9O3/c1-19-25(31)35-26(32)24(34-19)27(40)36-29-33-18-30(37-29)11-14-39(15-12-30)28(41)22-8-5-9-23-21(22)10-13-38(23)16-17-42-20-6-3-2-4-7-20/h2-10,13H,11-12,14-18H2,1H3,(H4,31,32,35)(H2,33,36,37,40)
InChIKeyXLVMNKBSEIVBBA-UHFFFAOYSA-N
MW567.65 g/mol
LogP2.35
Rot. Bonds6

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

3,5-diamino-6-methyl-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 70957211) has the molecular formula C30H33N9O3 and a molecular weight of 567.65 g/mol. Its IUPAC name is 3,5-diamino-6-methyl-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-methyl-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID70957211
Molecular FormulaC30H33N9O3
Molecular Weight567.65 g/mol
Exact Mass567.27
IUPAC Name3,5-diamino-6-methyl-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCc1nc(C(=O)NC2=NCC3(CCN(C(=O)c4cccc5c4ccn5CCOc4ccccc4)CC3)N2)c(N)nc1N
InChIInChI=1S/C30H33N9O3/c1-19-25(31)35-26(32)24(34-19)27(40)36-29-33-18-30(37-29)11-14-39(15-12-30)28(41)22-8-5-9-23-21(22)10-13-38(23)16-17-42-20-6-3-2-4-7-20/h2-10,13H,11-12,14-18H2,1H3,(H4,31,32,35)(H2,33,36,37,40)
InChIKeyXLVMNKBSEIVBBA-UHFFFAOYSA-N
XLogP2.35
TPSA165.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.65
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3,5-diamino-6-methyl-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-methyl-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-methyl-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 70957211) is 3,5-diamino-6-methyl-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-methyl-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-methyl-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Cc1nc(C(=O)NC2=NCC3(CCN(C(=O)c4cccc5c4ccn5CCOc4ccccc4)CC3)N2)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-methyl-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is XLVMNKBSEIVBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O3/c1-19-25(31)35-26(32)24(34-19)27(40)36-29-33-18-30(37-29)11-14-39(15-12-30)28(41)22-8-5-9-23-21(22)10-13-38(23)16-17-42-20-6-3-2-4-7-20/h2-10,13H,11-12,14-18H2,1H3,(H4,31,32,35)(H2,33,36,37,40).
What are the key properties of 3,5-diamino-6-methyl-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-methyl-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 567.65 g/mol, XLogP of 2.35, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-methyl-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 70957211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).