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

C29H30ClN9O3 — CID 58447561

IUPAC3,5-diamino-6-chloro-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc5c4ccn5CCOc4ccccc4)CC3)N2)nc1Cl
InChIInChI=1S/C29H30ClN9O3/c30-23-25(32)35-24(31)22(34-23)26(40)36-28-33-17-29(37-28)10-13-39(14-11-29)27(41)20-7-4-8-21-19(20)9-12-38(21)15-16-42-18-5-2-1-3-6-18/h1-9,12H,10-11,13-17H2,(H4,31,32,35)(H2,33,36,37,40)
InChIKeyORYNTANOOVJEGT-UHFFFAOYSA-N
MW588.07 g/mol
LogP2.69
Rot. Bonds6

About 3,5-diamino-6-chloro-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-chloro-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447561) has the molecular formula C29H30ClN9O3 and a molecular weight of 588.07 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-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-chloro-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447561
Molecular FormulaC29H30ClN9O3
Molecular Weight588.07 g/mol
Exact Mass587.22
IUPAC Name3,5-diamino-6-chloro-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc5c4ccn5CCOc4ccccc4)CC3)N2)nc1Cl
InChIInChI=1S/C29H30ClN9O3/c30-23-25(32)35-24(31)22(34-23)26(40)36-28-33-17-29(37-28)10-13-39(14-11-29)27(41)20-7-4-8-21-19(20)9-12-38(21)15-16-42-18-5-2-1-3-6-18/h1-9,12H,10-11,13-17H2,(H4,31,32,35)(H2,33,36,37,40)
InChIKeyORYNTANOOVJEGT-UHFFFAOYSA-N
XLogP2.69
TPSA165.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.07
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3,5-diamino-6-chloro-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-chloro-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-chloro-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 58447561) is 3,5-diamino-6-chloro-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-chloro-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-chloro-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc5c4ccn5CCOc4ccccc4)CC3)N2)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-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 ORYNTANOOVJEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN9O3/c30-23-25(32)35-24(31)22(34-23)26(40)36-28-33-17-29(37-28)10-13-39(14-11-29)27(41)20-7-4-8-21-19(20)9-12-38(21)15-16-42-18-5-2-1-3-6-18/h1-9,12H,10-11,13-17H2,(H4,31,32,35)(H2,33,36,37,40).
What are the key properties of 3,5-diamino-6-chloro-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-chloro-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 588.07 g/mol, XLogP of 2.69, 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-chloro-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 58447561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).