(1R,2S,4R,5R)-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one

C34H27N3O — CID 138963493

IUPAC(1R,2S,4R,5R)-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one
SMILESO=c1c2ccccc2nc2n1-c1ccccc1[C@@]21N2CCC[C@@H]2[C@]2(c3ccccc3)C[C@]12c1ccccc1
InChIInChI=1S/C34H27N3O/c38-30-25-16-7-9-18-27(25)35-31-34(26-17-8-10-19-28(26)37(30)31)33(24-14-5-2-6-15-24)22-32(33,23-12-3-1-4-13-23)29-20-11-21-36(29)34/h1-10,12-19,29H,11,20-22H2/t29-,32-,33-,34-/m1/s1
InChIKeyBQSOXVRZTSBXNM-HHAIGBBTSA-N
MW493.61 g/mol
LogP5.70
Rot. Bonds2

About (1R,2S,4R,5R)-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one

(1R,2S,4R,5R)-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one (PubChem CID 138963493) has the molecular formula C34H27N3O and a molecular weight of 493.61 g/mol. Its IUPAC name is (1R,2S,4R,5R)-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one.

Molecular Properties

Compound Name(1R,2S,4R,5R)-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one
PubChem CID138963493
Molecular FormulaC34H27N3O
Molecular Weight493.61 g/mol
Exact Mass493.22
IUPAC Name(1R,2S,4R,5R)-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one
SMILESO=c1c2ccccc2nc2n1-c1ccccc1[C@@]21N2CCC[C@@H]2[C@]2(c3ccccc3)C[C@]12c1ccccc1
InChIInChI=1S/C34H27N3O/c38-30-25-16-7-9-18-27(25)35-31-34(26-17-8-10-19-28(26)37(30)31)33(24-14-5-2-6-15-24)22-32(33,23-12-3-1-4-13-23)29-20-11-21-36(29)34/h1-10,12-19,29H,11,20-22H2/t29-,32-,33-,34-/m1/s1
InChIKeyBQSOXVRZTSBXNM-HHAIGBBTSA-N
XLogP5.70
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,4R,5R)-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R)-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one?
The IUPAC name of (1R,2S,4R,5R)-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one (CID 138963493) is (1R,2S,4R,5R)-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one.
What is the SMILES notation for (1R,2S,4R,5R)-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one?
The canonical SMILES for (1R,2S,4R,5R)-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one is O=c1c2ccccc2nc2n1-c1ccccc1[C@@]21N2CCC[C@@H]2[C@]2(c3ccccc3)C[C@]12c1ccccc1.
What is the InChIKey of (1R,2S,4R,5R)-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one?
The InChIKey is BQSOXVRZTSBXNM-HHAIGBBTSA-N. The full InChI is InChI=1S/C34H27N3O/c38-30-25-16-7-9-18-27(25)35-31-34(26-17-8-10-19-28(26)37(30)31)33(24-14-5-2-6-15-24)22-32(33,23-12-3-1-4-13-23)29-20-11-21-36(29)34/h1-10,12-19,29H,11,20-22H2/t29-,32-,33-,34-/m1/s1.
What are the key properties of (1R,2S,4R,5R)-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one?
(1R,2S,4R,5R)-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one has a molecular weight of 493.61 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R)-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one is sourced from PubChem (CID 138963493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).