[8-(2,6-dimethyloxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

C29H39N3O3 — CID 121389523

IUPAC[8-(2,6-dimethyloxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
SMILESCC(C)OC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C4CC(C)OC(C)C4)cc32)CC1
InChIInChI=1S/C29H39N3O3/c1-18(2)34-25-10-7-21(8-11-25)29(33)32-17-23-6-5-13-30-28(23)31-26-12-9-22(16-27(26)32)24-14-19(3)35-20(4)15-24/h5-6,9,12-13,16,18-21,24-25H,7-8,10-11,14-15,17H2,1-4H3,(H,30,31)
InChIKeyHBNKPDIUCXQBOB-UHFFFAOYSA-N
MW477.65 g/mol
LogP6.33
Rot. Bonds4

About [8-(2,6-dimethyloxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

[8-(2,6-dimethyloxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (PubChem CID 121389523) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is [8-(2,6-dimethyloxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.

Molecular Properties

Compound Name[8-(2,6-dimethyloxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
PubChem CID121389523
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name[8-(2,6-dimethyloxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
SMILESCC(C)OC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C4CC(C)OC(C)C4)cc32)CC1
InChIInChI=1S/C29H39N3O3/c1-18(2)34-25-10-7-21(8-11-25)29(33)32-17-23-6-5-13-30-28(23)31-26-12-9-22(16-27(26)32)24-14-19(3)35-20(4)15-24/h5-6,9,12-13,16,18-21,24-25H,7-8,10-11,14-15,17H2,1-4H3,(H,30,31)
InChIKeyHBNKPDIUCXQBOB-UHFFFAOYSA-N
XLogP6.33
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [8-(2,6-dimethyloxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-(2,6-dimethyloxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The IUPAC name of [8-(2,6-dimethyloxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (CID 121389523) is [8-(2,6-dimethyloxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.
What is the SMILES notation for [8-(2,6-dimethyloxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The canonical SMILES for [8-(2,6-dimethyloxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is CC(C)OC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C4CC(C)OC(C)C4)cc32)CC1.
What is the InChIKey of [8-(2,6-dimethyloxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The InChIKey is HBNKPDIUCXQBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-18(2)34-25-10-7-21(8-11-25)29(33)32-17-23-6-5-13-30-28(23)31-26-12-9-22(16-27(26)32)24-14-19(3)35-20(4)15-24/h5-6,9,12-13,16,18-21,24-25H,7-8,10-11,14-15,17H2,1-4H3,(H,30,31).
What are the key properties of [8-(2,6-dimethyloxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
[8-(2,6-dimethyloxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone has a molecular weight of 477.65 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2,6-dimethyloxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is sourced from PubChem (CID 121389523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).