1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-cyclohexyl-1-methylurea

C32H42N4O2 — CID 46902350

IUPAC1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-cyclohexyl-1-methylurea
SMILESCc1cccc(-c2ccc3[nH]c4c(c3c2)CCN2C[C@@H]([C@H](C)O)[C@@H](N(C)C(=O)NC3CCCCC3)C[C@@H]42)c1
InChIInChI=1S/C32H42N4O2/c1-20-8-7-9-22(16-20)23-12-13-28-26(17-23)25-14-15-36-19-27(21(2)37)29(18-30(36)31(25)34-28)35(3)32(38)33-24-10-5-4-6-11-24/h7-9,12-13,16-17,21,24,27,29-30,34,37H,4-6,10-11,14-15,18-19H2,1-3H3,(H,33,38)/t21-,27-,29-,30-/m0/s1
InChIKeyXTBCIHUMQWTMOT-LUQUXWHUSA-N
MW514.71 g/mol
LogP5.79
Rot. Bonds4

About 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-cyclohexyl-1-methylurea

1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-cyclohexyl-1-methylurea (PubChem CID 46902350) has the molecular formula C32H42N4O2 and a molecular weight of 514.71 g/mol. Its IUPAC name is 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-cyclohexyl-1-methylurea.

Molecular Properties

Compound Name1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-cyclohexyl-1-methylurea
PubChem CID46902350
Molecular FormulaC32H42N4O2
Molecular Weight514.71 g/mol
Exact Mass514.33
IUPAC Name1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-cyclohexyl-1-methylurea
SMILESCc1cccc(-c2ccc3[nH]c4c(c3c2)CCN2C[C@@H]([C@H](C)O)[C@@H](N(C)C(=O)NC3CCCCC3)C[C@@H]42)c1
InChIInChI=1S/C32H42N4O2/c1-20-8-7-9-22(16-20)23-12-13-28-26(17-23)25-14-15-36-19-27(21(2)37)29(18-30(36)31(25)34-28)35(3)32(38)33-24-10-5-4-6-11-24/h7-9,12-13,16-17,21,24,27,29-30,34,37H,4-6,10-11,14-15,18-19H2,1-3H3,(H,33,38)/t21-,27-,29-,30-/m0/s1
InChIKeyXTBCIHUMQWTMOT-LUQUXWHUSA-N
XLogP5.79
TPSA71.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-cyclohexyl-1-methylurea?
The IUPAC name of 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-cyclohexyl-1-methylurea (CID 46902350) is 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-cyclohexyl-1-methylurea.
What is the SMILES notation for 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-cyclohexyl-1-methylurea?
The canonical SMILES for 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-cyclohexyl-1-methylurea is Cc1cccc(-c2ccc3[nH]c4c(c3c2)CCN2C[C@@H]([C@H](C)O)[C@@H](N(C)C(=O)NC3CCCCC3)C[C@@H]42)c1.
What is the InChIKey of 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-cyclohexyl-1-methylurea?
The InChIKey is XTBCIHUMQWTMOT-LUQUXWHUSA-N. The full InChI is InChI=1S/C32H42N4O2/c1-20-8-7-9-22(16-20)23-12-13-28-26(17-23)25-14-15-36-19-27(21(2)37)29(18-30(36)31(25)34-28)35(3)32(38)33-24-10-5-4-6-11-24/h7-9,12-13,16-17,21,24,27,29-30,34,37H,4-6,10-11,14-15,18-19H2,1-3H3,(H,33,38)/t21-,27-,29-,30-/m0/s1.
What are the key properties of 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-cyclohexyl-1-methylurea?
1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-cyclohexyl-1-methylurea has a molecular weight of 514.71 g/mol, XLogP of 5.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-cyclohexyl-1-methylurea is sourced from PubChem (CID 46902350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).