[3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea

C17H23N3O2 — CID 9225541

IUPAC[3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea
SMILESNC(=O)Nc1cccc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)c1
InChIInChI=1S/C17H23N3O2/c18-17(22)19-15-7-3-6-13(10-15)16(21)20-9-8-12-4-1-2-5-14(12)11-20/h3,6-7,10,12,14H,1-2,4-5,8-9,11H2,(H3,18,19,22)/t12-,14-/m1/s1
InChIKeySDICDGGOVILOPT-TZMCWYRMSA-N
MW301.39 g/mol
LogP2.83
Rot. Bonds2

About [3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea

[3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea (PubChem CID 9225541) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is [3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea.

Molecular Properties

Compound Name[3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea
PubChem CID9225541
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name[3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea
SMILESNC(=O)Nc1cccc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)c1
InChIInChI=1S/C17H23N3O2/c18-17(22)19-15-7-3-6-13(10-15)16(21)20-9-8-12-4-1-2-5-14(12)11-20/h3,6-7,10,12,14H,1-2,4-5,8-9,11H2,(H3,18,19,22)/t12-,14-/m1/s1
InChIKeySDICDGGOVILOPT-TZMCWYRMSA-N
XLogP2.83
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea with MolForge

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Related Compounds

ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate
CID 9225746
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide
CID 8732814
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397
[3-(3-ethylpiperidine-1-carbonyl)phenyl]urea
CID 47184335
1-[3-(carbamoylamino)benzoyl]-N-methylpiperidine-3-carboxamide
CID 119128282
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 25355501
[3-[3-(ethoxymethyl)piperidine-1-carbonyl]phenyl]urea
CID 119130031
4-[3-(carbamoylamino)benzoyl]-1,1-dioxo-1,4-thiazinane-2-carboxylic acid
CID 122126311
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone
CID 118781040
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride
CID 119788128
(3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683185
[3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]phenyl]urea
CID 119133483

Frequently Asked Questions

What is the IUPAC name of [3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea?
The IUPAC name of [3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea (CID 9225541) is [3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea.
What is the SMILES notation for [3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea?
The canonical SMILES for [3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea is NC(=O)Nc1cccc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)c1.
What is the InChIKey of [3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea?
The InChIKey is SDICDGGOVILOPT-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H23N3O2/c18-17(22)19-15-7-3-6-13(10-15)16(21)20-9-8-12-4-1-2-5-14(12)11-20/h3,6-7,10,12,14H,1-2,4-5,8-9,11H2,(H3,18,19,22)/t12-,14-/m1/s1.
What are the key properties of [3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea?
[3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea has a molecular weight of 301.39 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea is sourced from PubChem (CID 9225541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).