[8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

C29H38N4O3 — CID 121389859

IUPAC[8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
SMILESCC(C)OC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CC5(CCCOC5)C4)cc32)CC1
InChIInChI=1S/C29H38N4O3/c1-20(2)36-24-9-6-21(7-10-24)28(34)33-16-22-5-3-13-30-27(22)31-25-11-8-23(15-26(25)33)32-17-29(18-32)12-4-14-35-19-29/h3,5,8,11,13,15,20-21,24H,4,6-7,9-10,12,14,16-19H2,1-2H3,(H,30,31)
InChIKeyDYKBKRUDVASGLN-UHFFFAOYSA-N
MW490.65 g/mol
LogP5.27
Rot. Bonds4

About [8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

[8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (PubChem CID 121389859) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is [8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.

Molecular Properties

Compound Name[8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
PubChem CID121389859
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name[8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
SMILESCC(C)OC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CC5(CCCOC5)C4)cc32)CC1
InChIInChI=1S/C29H38N4O3/c1-20(2)36-24-9-6-21(7-10-24)28(34)33-16-22-5-3-13-30-27(22)31-25-11-8-23(15-26(25)33)32-17-29(18-32)12-4-14-35-19-29/h3,5,8,11,13,15,20-21,24H,4,6-7,9-10,12,14,16-19H2,1-2H3,(H,30,31)
InChIKeyDYKBKRUDVASGLN-UHFFFAOYSA-N
XLogP5.27
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [8-(6-oxa-2-azaspiro[3.5]nonan-2-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-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The IUPAC name of [8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (CID 121389859) is [8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.
What is the SMILES notation for [8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The canonical SMILES for [8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is CC(C)OC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CC5(CCCOC5)C4)cc32)CC1.
What is the InChIKey of [8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The InChIKey is DYKBKRUDVASGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-20(2)36-24-9-6-21(7-10-24)28(34)33-16-22-5-3-13-30-27(22)31-25-11-8-23(15-26(25)33)32-17-29(18-32)12-4-14-35-19-29/h3,5,8,11,13,15,20-21,24H,4,6-7,9-10,12,14,16-19H2,1-2H3,(H,30,31).
What are the key properties of [8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
[8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone has a molecular weight of 490.65 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is sourced from PubChem (CID 121389859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).