1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea

C19H20N4O3 — CID 126462056

IUPAC1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea
SMILESC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc4ccccc34)CN2C1=O
InChIInChI=1S/C19H20N4O3/c1-11-18(25)23-10-13(9-16(23)17(24)20-11)21-19(26)22-15-8-4-6-12-5-2-3-7-14(12)15/h2-8,11,13,16H,9-10H2,1H3,(H,20,24)(H2,21,22,26)/t11-,13-,16-/m0/s1
InChIKeyFFNOWBWTBXJTMV-RBOXIYTFSA-N
MW352.39 g/mol
LogP1.45
Rot. Bonds2

About 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea

1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea (PubChem CID 126462056) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea
PubChem CID126462056
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea
SMILESC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc4ccccc34)CN2C1=O
InChIInChI=1S/C19H20N4O3/c1-11-18(25)23-10-13(9-16(23)17(24)20-11)21-19(26)22-15-8-4-6-12-5-2-3-7-14(12)15/h2-8,11,13,16H,9-10H2,1H3,(H,20,24)(H2,21,22,26)/t11-,13-,16-/m0/s1
InChIKeyFFNOWBWTBXJTMV-RBOXIYTFSA-N
XLogP1.45
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea with MolForge

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Related Compounds

1-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chlorophenyl)urea
CID 56857871
1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 56859332
1-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-2-methylphenyl)urea
CID 56859884
1-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 56855446
1-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2-fluorophenyl)urea
CID 56859773
1-naphthalen-1-yl-3-piperidin-4-ylurea
CID 16790595
1-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-2-methylphenyl)urea
CID 56855353
N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 126460692
N-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-fluoro-4-methylbenzamide
CID 56853527
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 56860062
1-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea
CID 56856643
1-(3-methylpiperidin-4-yl)-3-naphthalen-1-ylurea
CID 79872878

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea (CID 126462056) is 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea is C[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc4ccccc34)CN2C1=O.
What is the InChIKey of 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea?
The InChIKey is FFNOWBWTBXJTMV-RBOXIYTFSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-11-18(25)23-10-13(9-16(23)17(24)20-11)21-19(26)22-15-8-4-6-12-5-2-3-7-14(12)15/h2-8,11,13,16H,9-10H2,1H3,(H,20,24)(H2,21,22,26)/t11-,13-,16-/m0/s1.
What are the key properties of 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea?
1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea has a molecular weight of 352.39 g/mol, XLogP of 1.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 126462056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).