(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

C26H31N3O2 — CID 154809087

IUPAC(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
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN(CC(O)Cn2c3c(c4ccccc42)CCCC3)C1
InChIInChI=1S/C26H31N3O2/c30-20(17-28-24-8-3-1-6-21(24)22-7-2-4-9-25(22)28)16-27-13-18-12-19(15-27)23-10-5-11-26(31)29(23)14-18/h1,3,5-6,8,10-11,18-20,30H,2,4,7,9,12-17H2/t18-,19+,20?/m1/s1
InChIKeyROTXKTSJRVHHQL-LFPSWIHMSA-N
MW417.55 g/mol
LogP3.16
Rot. Bonds4

About (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

(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 (PubChem CID 154809087) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154809087
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name(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
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN(CC(O)Cn2c3c(c4ccccc42)CCCC3)C1
InChIInChI=1S/C26H31N3O2/c30-20(17-28-24-8-3-1-6-21(24)22-7-2-4-9-25(22)28)16-27-13-18-12-19(15-27)23-10-5-11-26(31)29(23)14-18/h1,3,5-6,8,10-11,18-20,30H,2,4,7,9,12-17H2/t18-,19+,20?/m1/s1
InChIKeyROTXKTSJRVHHQL-LFPSWIHMSA-N
XLogP3.16
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,9R)-11-[(2S)-3-chloro-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6941987
(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-[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
(1S,9R)-11-(3-ethoxy-2-hydroxypropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163355762
(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
(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
1-morpholin-4-yl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 3131870
1-[1-[2-hydroxy-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]piperidin-3-yl]ethanone
CID 167696224
(1R,9S)-11-[(2S)-2-hydroxy-3-(2-methoxyphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 95369759

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1cccc2n1C[C@@H]1C[C@H]2CN(CC(O)Cn2c3c(c4ccccc42)CCCC3)C1.
What is the InChIKey of (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?
The InChIKey is ROTXKTSJRVHHQL-LFPSWIHMSA-N. The full InChI is InChI=1S/C26H31N3O2/c30-20(17-28-24-8-3-1-6-21(24)22-7-2-4-9-25(22)28)16-27-13-18-12-19(15-27)23-10-5-11-26(31)29(23)14-18/h1,3,5-6,8,10-11,18-20,30H,2,4,7,9,12-17H2/t18-,19+,20?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.55 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154809087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).