3,5-diamino-6-chloro-N-[8-[1-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C24H30ClN9O3 — CID 87343240

IUPAC3,5-diamino-6-chloro-N-[8-[1-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopyrrolidine-3-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)C4CC(=O)N(CC5=CCCC=C5)C4)CC3)N2)nc1Cl
InChIInChI=1S/C24H30ClN9O3/c25-18-20(27)30-19(26)17(29-18)21(36)31-23-28-13-24(32-23)6-8-33(9-7-24)22(37)15-10-16(35)34(12-15)11-14-4-2-1-3-5-14/h2,4-5,15H,1,3,6-13H2,(H4,26,27,30)(H2,28,31,32,36)
InChIKeyPNSOVHLSFUBEKQ-UHFFFAOYSA-N
MW528.02 g/mol
LogP0.47
Rot. Bonds4

About 3,5-diamino-6-chloro-N-[8-[1-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[1-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 87343240) has the molecular formula C24H30ClN9O3 and a molecular weight of 528.02 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[1-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopyrrolidine-3-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-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID87343240
Molecular FormulaC24H30ClN9O3
Molecular Weight528.02 g/mol
Exact Mass527.22
IUPAC Name3,5-diamino-6-chloro-N-[8-[1-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopyrrolidine-3-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)C4CC(=O)N(CC5=CCCC=C5)C4)CC3)N2)nc1Cl
InChIInChI=1S/C24H30ClN9O3/c25-18-20(27)30-19(26)17(29-18)21(36)31-23-28-13-24(32-23)6-8-33(9-7-24)22(37)15-10-16(35)34(12-15)11-14-4-2-1-3-5-14/h2,4-5,15H,1,3,6-13H2,(H4,26,27,30)(H2,28,31,32,36)
InChIKeyPNSOVHLSFUBEKQ-UHFFFAOYSA-N
XLogP0.47
TPSA171.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.02
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3,5-diamino-6-chloro-N-[8-[1-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[1-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopyrrolidine-3-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-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 87343240) is 3,5-diamino-6-chloro-N-[8-[1-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopyrrolidine-3-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-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopyrrolidine-3-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-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopyrrolidine-3-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)C4CC(=O)N(CC5=CCCC=C5)C4)CC3)N2)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[1-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is PNSOVHLSFUBEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN9O3/c25-18-20(27)30-19(26)17(29-18)21(36)31-23-28-13-24(32-23)6-8-33(9-7-24)22(37)15-10-16(35)34(12-15)11-14-4-2-1-3-5-14/h2,4-5,15H,1,3,6-13H2,(H4,26,27,30)(H2,28,31,32,36).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[1-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[1-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 528.02 g/mol, XLogP of 0.47, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[1-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 87343240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).