(1S,9R)-11-[3-(5,7-dimethyl-2,3-diphenylindol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C36H37N3O2 — CID 154808646

IUPAC(1S,9R)-11-[3-(5,7-dimethyl-2,3-diphenylindol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2CC(O)CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C36H37N3O2/c1-24-16-25(2)35-31(17-24)34(27-10-5-3-6-11-27)36(28-12-7-4-8-13-28)39(35)23-30(40)22-37-19-26-18-29(21-37)32-14-9-15-33(41)38(32)20-26/h3-17,26,29-30,40H,18-23H2,1-2H3/t26-,29+,30?/m1/s1
InChIKeyZLOHVMWPVZSCIQ-MRYMHDLASA-N
MW543.71 g/mol
LogP6.23
Rot. Bonds6

About (1S,9R)-11-[3-(5,7-dimethyl-2,3-diphenylindol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[3-(5,7-dimethyl-2,3-diphenylindol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 154808646) has the molecular formula C36H37N3O2 and a molecular weight of 543.71 g/mol. Its IUPAC name is (1S,9R)-11-[3-(5,7-dimethyl-2,3-diphenylindol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[3-(5,7-dimethyl-2,3-diphenylindol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID154808646
Molecular FormulaC36H37N3O2
Molecular Weight543.71 g/mol
Exact Mass543.29
IUPAC Name(1S,9R)-11-[3-(5,7-dimethyl-2,3-diphenylindol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2CC(O)CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C36H37N3O2/c1-24-16-25(2)35-31(17-24)34(27-10-5-3-6-11-27)36(28-12-7-4-8-13-28)39(35)23-30(40)22-37-19-26-18-29(21-37)32-14-9-15-33(41)38(32)20-26/h3-17,26,29-30,40H,18-23H2,1-2H3/t26-,29+,30?/m1/s1
InChIKeyZLOHVMWPVZSCIQ-MRYMHDLASA-N
XLogP6.23
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,9R)-11-[3-(5,7-dimethyl-2,3-diphenylindol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 1427840
(1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98135566
(1S)-11-(2-hydroxy-2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157031
(1S,9R)-11-[2-hydroxy-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 154809087
(1R,9R)-11-[3-(2,6-dibromo-4-methylphenoxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 52993824
(1R,9S)-11-[2-hydroxy-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 44660502
1-(5,7-dimethyl-2,3-diphenylindol-1-yl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 18558845
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,7-dimethyl-2,3-diphenylindol-1-yl)propan-2-ol
CID 35583368
(1R,9R)-11-[(2S)-3-chloro-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6941987
(1S,9R)-11-(3-ethoxy-2-hydroxypropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163355762
(1R,9R)-11-(2-hydroxy-3-indol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135640895
(1R,9S)-11-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907306

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[3-(5,7-dimethyl-2,3-diphenylindol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[3-(5,7-dimethyl-2,3-diphenylindol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 154808646) is (1S,9R)-11-[3-(5,7-dimethyl-2,3-diphenylindol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[3-(5,7-dimethyl-2,3-diphenylindol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[3-(5,7-dimethyl-2,3-diphenylindol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2CC(O)CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1S,9R)-11-[3-(5,7-dimethyl-2,3-diphenylindol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is ZLOHVMWPVZSCIQ-MRYMHDLASA-N. The full InChI is InChI=1S/C36H37N3O2/c1-24-16-25(2)35-31(17-24)34(27-10-5-3-6-11-27)36(28-12-7-4-8-13-28)39(35)23-30(40)22-37-19-26-18-29(21-37)32-14-9-15-33(41)38(32)20-26/h3-17,26,29-30,40H,18-23H2,1-2H3/t26-,29+,30?/m1/s1.
What are the key properties of (1S,9R)-11-[3-(5,7-dimethyl-2,3-diphenylindol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[3-(5,7-dimethyl-2,3-diphenylindol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 543.71 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[3-(5,7-dimethyl-2,3-diphenylindol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 154808646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).