1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea

C17H26N4O2 — CID 129012229

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea
SMILESO=C(NC1CCC2NNCC2C1)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C17H26N4O2/c22-11-15(8-12-4-2-1-3-5-12)20-17(23)19-14-6-7-16-13(9-14)10-18-21-16/h1-5,13-16,18,21-22H,6-11H2,(H2,19,20,23)/t13?,14?,15-,16?/m1/s1
InChIKeyJZEOMJCWGBOLNT-MYLOQMAZSA-N
MW318.42 g/mol
LogP0.53
Rot. Bonds5

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea (PubChem CID 129012229) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea
PubChem CID129012229
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea
SMILESO=C(NC1CCC2NNCC2C1)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C17H26N4O2/c22-11-15(8-12-4-2-1-3-5-12)20-17(23)19-14-6-7-16-13(9-14)10-18-21-16/h1-5,13-16,18,21-22H,6-11H2,(H2,19,20,23)/t13?,14?,15-,16?/m1/s1
InChIKeyJZEOMJCWGBOLNT-MYLOQMAZSA-N
XLogP0.53
TPSA85.42 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
CID 129435365
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
1-(1-tert-butylpiperidin-4-yl)-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 110900882
1-[(3S,5R)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 99698318
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 107861024
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 111508924
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]azetidine-3-carboxamide
CID 114010271
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1S,2S)-2-methoxycyclohexyl]urea
CID 95968425
2-(cyclopentylamino)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 107860961
1-cyclopentyl-3-[1-(dimethylamino)-3-phenylpropan-2-yl]urea
CID 60544383
2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 114010079
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1S,2S)-2-pyrazol-1-ylcyclohexyl]urea
CID 96566708

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea (CID 129012229) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea is O=C(NC1CCC2NNCC2C1)N[C@@H](CO)Cc1ccccc1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea?
The InChIKey is JZEOMJCWGBOLNT-MYLOQMAZSA-N. The full InChI is InChI=1S/C17H26N4O2/c22-11-15(8-12-4-2-1-3-5-12)20-17(23)19-14-6-7-16-13(9-14)10-18-21-16/h1-5,13-16,18,21-22H,6-11H2,(H2,19,20,23)/t13?,14?,15-,16?/m1/s1.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea has a molecular weight of 318.42 g/mol, XLogP of 0.53, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea is sourced from PubChem (CID 129012229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).