1-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexyl]-3-(2-methylphenyl)urea

C22H32N4O2 — CID 1444537

IUPAC1-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NC1(C(=O)N2CCN3CCC[C@H]3C2)CCCCC1
InChIInChI=1S/C22H32N4O2/c1-17-8-3-4-10-19(17)23-21(28)24-22(11-5-2-6-12-22)20(27)26-15-14-25-13-7-9-18(25)16-26/h3-4,8,10,18H,2,5-7,9,11-16H2,1H3,(H2,23,24,28)/t18-/m0/s1
InChIKeyLPYZIZBAZXMNHW-SFHVURJKSA-N
MW384.52 g/mol
LogP3.13
Rot. Bonds3

About 1-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexyl]-3-(2-methylphenyl)urea

1-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexyl]-3-(2-methylphenyl)urea (PubChem CID 1444537) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexyl]-3-(2-methylphenyl)urea
PubChem CID1444537
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name1-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NC1(C(=O)N2CCN3CCC[C@H]3C2)CCCCC1
InChIInChI=1S/C22H32N4O2/c1-17-8-3-4-10-19(17)23-21(28)24-22(11-5-2-6-12-22)20(27)26-15-14-25-13-7-9-18(25)16-26/h3-4,8,10,18H,2,5-7,9,11-16H2,1H3,(H2,23,24,28)/t18-/m0/s1
InChIKeyLPYZIZBAZXMNHW-SFHVURJKSA-N
XLogP3.13
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexyl]-3-(2-methylphenyl)urea with MolForge

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Related Compounds

1-(2-methylphenyl)-3-[1-(morpholine-4-carbonyl)cyclohexyl]urea
CID 1444536
N-(2-methylphenyl)-3-piperidin-1-ylazetidine-1-carboxamide
CID 23140153
ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate
CID 650262
N-(2-methylquinolin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 118780526
1-[1-(4-ethylpiperazine-1-carbonyl)cyclohexyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3804904
(8aR)-N-naphthalen-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 757117
1-[1-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]-3-phenylurea
CID 6487848
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)cyclobutane-1-carboxylic acid
CID 81163132
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(aminomethyl)cycloheptyl]methanone
CID 79938168
(9aS)-N-(2-propan-2-ylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 72846677
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 99987199
1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-(2-bromophenyl)urea
CID 67992748

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexyl]-3-(2-methylphenyl)urea (CID 1444537) is 1-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NC1(C(=O)N2CCN3CCC[C@H]3C2)CCCCC1.
What is the InChIKey of 1-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexyl]-3-(2-methylphenyl)urea?
The InChIKey is LPYZIZBAZXMNHW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-17-8-3-4-10-19(17)23-21(28)24-22(11-5-2-6-12-22)20(27)26-15-14-25-13-7-9-18(25)16-26/h3-4,8,10,18H,2,5-7,9,11-16H2,1H3,(H2,23,24,28)/t18-/m0/s1.
What are the key properties of 1-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexyl]-3-(2-methylphenyl)urea?
1-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexyl]-3-(2-methylphenyl)urea has a molecular weight of 384.52 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 1444537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).