1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea

C20H31N3O2 — CID 124844383

IUPAC1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea
SMILESCC(C)(COCc1ccccc1)NC(=O)N[C@H]1CCN2CCC[C@@H]2C1
InChIInChI=1S/C20H31N3O2/c1-20(2,15-25-14-16-7-4-3-5-8-16)22-19(24)21-17-10-12-23-11-6-9-18(23)13-17/h3-5,7-8,17-18H,6,9-15H2,1-2H3,(H2,21,22,24)/t17-,18+/m0/s1
InChIKeyGEYZLWLMUAZWTP-ZWKOTPCHSA-N
MW345.49 g/mol
LogP2.91
Rot. Bonds6

About 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea

1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea (PubChem CID 124844383) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea.

Molecular Properties

Compound Name1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea
PubChem CID124844383
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea
SMILESCC(C)(COCc1ccccc1)NC(=O)N[C@H]1CCN2CCC[C@@H]2C1
InChIInChI=1S/C20H31N3O2/c1-20(2,15-25-14-16-7-4-3-5-8-16)22-19(24)21-17-10-12-23-11-6-9-18(23)13-17/h3-5,7-8,17-18H,6,9-15H2,1-2H3,(H2,21,22,24)/t17-,18+/m0/s1
InChIKeyGEYZLWLMUAZWTP-ZWKOTPCHSA-N
XLogP2.91
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea with MolForge

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Related Compounds

1-[(2R,4R)-2-cyclopropyloxan-4-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea
CID 124845954
1-(2-methyl-1-phenylmethoxypropan-2-yl)-3-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
CID 124844930
1-[(3S)-1-methyl-6-oxopiperidin-3-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea
CID 124852141
2-methyl-N-[(3S)-1-[2-[(2-methyl-1-phenylmethoxypropan-2-yl)carbamoylamino]ethyl]piperidin-3-yl]propanamide
CID 100706995
1-(2-methyl-1-phenylmethoxypropan-2-yl)-3-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea
CID 124852777
(2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103928209
1-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-[(2-cyclobutyloxyphenyl)methyl]urea
CID 97317387
2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride
CID 119854320
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,6-dihydroxybenzamide
CID 103890321
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-iodobenzamide
CID 112728999
N-(1-phenylbutan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 81296915
N-(1-cyclopropylpiperidin-4-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47881551

Frequently Asked Questions

What is the IUPAC name of 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea?
The IUPAC name of 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea (CID 124844383) is 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea.
What is the SMILES notation for 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea?
The canonical SMILES for 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea is CC(C)(COCc1ccccc1)NC(=O)N[C@H]1CCN2CCC[C@@H]2C1.
What is the InChIKey of 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea?
The InChIKey is GEYZLWLMUAZWTP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-20(2,15-25-14-16-7-4-3-5-8-16)22-19(24)21-17-10-12-23-11-6-9-18(23)13-17/h3-5,7-8,17-18H,6,9-15H2,1-2H3,(H2,21,22,24)/t17-,18+/m0/s1.
What are the key properties of 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea?
1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea has a molecular weight of 345.49 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea is sourced from PubChem (CID 124844383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).