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

C32H35ClN8O3 — CID 58447541

IUPAC3,5-diamino-6-chloro-N-[8-[1-[2-(4-ethylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
SMILESCCc1ccc(OCCn2ccc3c(C(=O)N4CCC5(CCC(NC(=O)c6nc(Cl)c(N)nc6N)=N5)CC4)cccc32)cc1
InChIInChI=1S/C32H35ClN8O3/c1-2-20-6-8-21(9-7-20)44-19-18-40-15-11-22-23(4-3-5-24(22)40)31(43)41-16-13-32(14-17-41)12-10-25(39-32)36-30(42)26-28(34)38-29(35)27(33)37-26/h3-9,11,15H,2,10,12-14,16-19H2,1H3,(H4,34,35,38)(H,36,39,42)
InChIKeyKPBYSNWNASFSBE-UHFFFAOYSA-N
MW615.14 g/mol
LogP4.49
Rot. Bonds7

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

3,5-diamino-6-chloro-N-[8-[1-[2-(4-ethylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447541) has the molecular formula C32H35ClN8O3 and a molecular weight of 615.14 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[1-[2-(4-ethylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[1-[2-(4-ethylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447541
Molecular FormulaC32H35ClN8O3
Molecular Weight615.14 g/mol
Exact Mass614.25
IUPAC Name3,5-diamino-6-chloro-N-[8-[1-[2-(4-ethylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
SMILESCCc1ccc(OCCn2ccc3c(C(=O)N4CCC5(CCC(NC(=O)c6nc(Cl)c(N)nc6N)=N5)CC4)cccc32)cc1
InChIInChI=1S/C32H35ClN8O3/c1-2-20-6-8-21(9-7-20)44-19-18-40-15-11-22-23(4-3-5-24(22)40)31(43)41-16-13-32(14-17-41)12-10-25(39-32)36-30(42)26-28(34)38-29(35)27(33)37-26/h3-9,11,15H,2,10,12-14,16-19H2,1H3,(H4,34,35,38)(H,36,39,42)
InChIKeyKPBYSNWNASFSBE-UHFFFAOYSA-N
XLogP4.49
TPSA153.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.14
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3,5-diamino-6-chloro-N-[8-[1-[2-(4-ethylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[2-(4-Ethoxyphenyl)ethyl]-3-{2-methyl-3H-imidazo[4,5-B]pyridin-3-YL}benzamide
CID 16022307
N-[2-(4-Ethoxyphenyl)ethyl]-3-{3H-imidazo[4,5-B]pyridin-3-YL}-4-methylbenzamide
CID 16022317
N-[2-(4-ethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3H-imidazo[4,5-b]pyridin-3-yl)benzamide
CID 16022385
N-(2,3-dimethylphenyl)-2-[4-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 16332916
1H-indol-2-yl-[4-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethyl]piperazin-1-yl]methanone
CID 57402472
N-ethyl-5-[2-methyl-8-[(2-phenylphenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156022060
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-(5-(benzyloxy)pyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322648
N-[2-(4-ethoxyphenyl)ethyl]-4-[(6-oxopyrido[2,3-e]pyrrolo[1,2-a]pyrazin-5(6H)-yl)methyl]benzamide
CID 16019073
[4-(3-benzyloxy-2-pyridyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 468311
(R)-7-((6-((dimethylamino)-methyl)-5-((tetrahydrofur-an-3-yl)oxy)pyridin-2-yl)amino)-4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
CID 156418627
2-[3-[5-[[5-[2-(Dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 58043811
2-[2-Ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 58044272

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[1-[2-(4-ethylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[8-[1-[2-(4-ethylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide (CID 58447541) is 3,5-diamino-6-chloro-N-[8-[1-[2-(4-ethylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[1-[2-(4-ethylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[1-[2-(4-ethylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide is CCc1ccc(OCCn2ccc3c(C(=O)N4CCC5(CCC(NC(=O)c6nc(Cl)c(N)nc6N)=N5)CC4)cccc32)cc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[1-[2-(4-ethylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is KPBYSNWNASFSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN8O3/c1-2-20-6-8-21(9-7-20)44-19-18-40-15-11-22-23(4-3-5-24(22)40)31(43)41-16-13-32(14-17-41)12-10-25(39-32)36-30(42)26-28(34)38-29(35)27(33)37-26/h3-9,11,15H,2,10,12-14,16-19H2,1H3,(H4,34,35,38)(H,36,39,42).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[1-[2-(4-ethylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[1-[2-(4-ethylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 615.14 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 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-[2-(4-ethylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).