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

C33H38N4O4 — CID 46902344

IUPAC1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)[C@H]2C[C@H]3c4[nH]c5ccc(-c6ccc(OC)cc6)cc5c4CCN3C[C@H]2[C@H](C)O)cc1
InChIInChI=1S/C33H38N4O4/c1-20(38)28-19-37-16-15-26-27-17-22(21-5-10-24(40-3)11-6-21)7-14-29(27)35-32(26)31(37)18-30(28)36(2)33(39)34-23-8-12-25(41-4)13-9-23/h5-14,17,20,28,30-31,35,38H,15-16,18-19H2,1-4H3,(H,34,39)/t20-,28-,30-,31-/m0/s1
InChIKeyBTWKERLVWJCTDC-ZQXQEFOJSA-N
MW554.69 g/mol
LogP5.68
Rot. Bonds6

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

1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 46902344) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-(4-methoxyphenyl)-1-methylurea
PubChem CID46902344
Molecular FormulaC33H38N4O4
Molecular Weight554.69 g/mol
Exact Mass554.29
IUPAC Name1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)[C@H]2C[C@H]3c4[nH]c5ccc(-c6ccc(OC)cc6)cc5c4CCN3C[C@H]2[C@H](C)O)cc1
InChIInChI=1S/C33H38N4O4/c1-20(38)28-19-37-16-15-26-27-17-22(21-5-10-24(40-3)11-6-21)7-14-29(27)35-32(26)31(37)18-30(28)36(2)33(39)34-23-8-12-25(41-4)13-9-23/h5-14,17,20,28,30-31,35,38H,15-16,18-19H2,1-4H3,(H,34,39)/t20-,28-,30-,31-/m0/s1
InChIKeyBTWKERLVWJCTDC-ZQXQEFOJSA-N
XLogP5.68
TPSA90.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-(4-methoxyphenyl)-1-methylurea?
The IUPAC name of 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-(4-methoxyphenyl)-1-methylurea (CID 46902344) is 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-(4-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-(4-methoxyphenyl)-1-methylurea?
The canonical SMILES for 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-(4-methoxyphenyl)-1-methylurea is COc1ccc(NC(=O)N(C)[C@H]2C[C@H]3c4[nH]c5ccc(-c6ccc(OC)cc6)cc5c4CCN3C[C@H]2[C@H](C)O)cc1.
What is the InChIKey of 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-(4-methoxyphenyl)-1-methylurea?
The InChIKey is BTWKERLVWJCTDC-ZQXQEFOJSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-20(38)28-19-37-16-15-26-27-17-22(21-5-10-24(40-3)11-6-21)7-14-29(27)35-32(26)31(37)18-30(28)36(2)33(39)34-23-8-12-25(41-4)13-9-23/h5-14,17,20,28,30-31,35,38H,15-16,18-19H2,1-4H3,(H,34,39)/t20-,28-,30-,31-/m0/s1.
What are the key properties of 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-(4-methoxyphenyl)-1-methylurea?
1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 554.69 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 46902344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).