1-[[4-[3-[[1-(6,7-dihydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]phenyl]methyl]-3-(2-methoxyethyl)urea

C31H38N6O3 — CID 71191236

IUPAC1-[[4-[3-[[1-(6,7-dihydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]phenyl]methyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCc1ccc(-n2ccnc(NC3CCN(Cc4ccc5c(c4)=CCCC=5)CC3)c2=O)cc1
InChIInChI=1S/C31H38N6O3/c1-40-19-15-33-31(39)34-21-23-7-10-28(11-8-23)37-18-14-32-29(30(37)38)35-27-12-16-36(17-13-27)22-24-6-9-25-4-2-3-5-26(25)20-24/h4-11,14,18,20,27H,2-3,12-13,15-17,19,21-22H2,1H3,(H,32,35)(H2,33,34,39)
InChIKeyDROMDFXLAWWAJA-UHFFFAOYSA-N
MW542.68 g/mol
LogP2.11
Rot. Bonds10

About 1-[[4-[3-[[1-(6,7-dihydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]phenyl]methyl]-3-(2-methoxyethyl)urea

1-[[4-[3-[[1-(6,7-dihydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]phenyl]methyl]-3-(2-methoxyethyl)urea (PubChem CID 71191236) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[[4-[3-[[1-(6,7-dihydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]phenyl]methyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[[4-[3-[[1-(6,7-dihydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]phenyl]methyl]-3-(2-methoxyethyl)urea
PubChem CID71191236
Molecular FormulaC31H38N6O3
Molecular Weight542.68 g/mol
Exact Mass542.30
IUPAC Name1-[[4-[3-[[1-(6,7-dihydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]phenyl]methyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCc1ccc(-n2ccnc(NC3CCN(Cc4ccc5c(c4)=CCCC=5)CC3)c2=O)cc1
InChIInChI=1S/C31H38N6O3/c1-40-19-15-33-31(39)34-21-23-7-10-28(11-8-23)37-18-14-32-29(30(37)38)35-27-12-16-36(17-13-27)22-24-6-9-25-4-2-3-5-26(25)20-24/h4-11,14,18,20,27H,2-3,12-13,15-17,19,21-22H2,1H3,(H,32,35)(H2,33,34,39)
InChIKeyDROMDFXLAWWAJA-UHFFFAOYSA-N
XLogP2.11
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[[4-[3-[[1-(6,7-dihydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]phenyl]methyl]-3-(2-methoxyethyl)urea with MolForge

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Related Compounds

Tgx-221
CID 9907093
(5R)-9-[(1R)-1-anilinoethyl]-7-methyl-2-(morpholin-4-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 51601993
7-Methyl-9-(2-methylanilino)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 57798309
7-Methyl-9-[1-(3-methylanilino)ethyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 66839834
N-(1-acetylpiperidin-4-yl)-N'-(4-ethylphenyl)-N-(2-morpholin-4-ylethyl)urea
CID 3240155
2-[3-(4-Carbamimidoyl-phenyl)-ureido]-N-[1-(4-morpholin-4-yl-phenyl)-ethyl]-acetamide
CID 44347973
9-[(1S)-1-anilinoethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 51601994
9-(1-anilinoethyl)-N,N-dimethyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709077
9-(1-anilinoethyl)-N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709081
9-(1-anilinoethyl)-2-morpholin-4-yl-4-oxo-N-(2-piperazin-1-ylethyl)pyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709082
N-[2-(dimethylamino)ethyl]-9-[1-(4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709714
N-[2-(dimethylamino)ethyl]-9-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709715

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[[1-(6,7-dihydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]phenyl]methyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[[4-[3-[[1-(6,7-dihydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]phenyl]methyl]-3-(2-methoxyethyl)urea (CID 71191236) is 1-[[4-[3-[[1-(6,7-dihydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]phenyl]methyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[[4-[3-[[1-(6,7-dihydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]phenyl]methyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[[4-[3-[[1-(6,7-dihydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]phenyl]methyl]-3-(2-methoxyethyl)urea is COCCNC(=O)NCc1ccc(-n2ccnc(NC3CCN(Cc4ccc5c(c4)=CCCC=5)CC3)c2=O)cc1.
What is the InChIKey of 1-[[4-[3-[[1-(6,7-dihydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]phenyl]methyl]-3-(2-methoxyethyl)urea?
The InChIKey is DROMDFXLAWWAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-40-19-15-33-31(39)34-21-23-7-10-28(11-8-23)37-18-14-32-29(30(37)38)35-27-12-16-36(17-13-27)22-24-6-9-25-4-2-3-5-26(25)20-24/h4-11,14,18,20,27H,2-3,12-13,15-17,19,21-22H2,1H3,(H,32,35)(H2,33,34,39).
What are the key properties of 1-[[4-[3-[[1-(6,7-dihydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]phenyl]methyl]-3-(2-methoxyethyl)urea?
1-[[4-[3-[[1-(6,7-dihydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]phenyl]methyl]-3-(2-methoxyethyl)urea has a molecular weight of 542.68 g/mol, XLogP of 2.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[[1-(6,7-dihydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]phenyl]methyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 71191236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).