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

C26H35N3O3 — CID 121389787

IUPAC[8-(1-ethoxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
SMILESCCOC(C)c1ccc2c(c1)N(C(=O)C1CCC(OC(C)C)CC1)Cc1cccnc1N2
InChIInChI=1S/C26H35N3O3/c1-5-31-18(4)20-10-13-23-24(15-20)29(16-21-7-6-14-27-25(21)28-23)26(30)19-8-11-22(12-9-19)32-17(2)3/h6-7,10,13-15,17-19,22H,5,8-9,11-12,16H2,1-4H3,(H,27,28)
InChIKeyYZDVDOADZIQSMK-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.75
Rot. Bonds6

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

[8-(1-ethoxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (PubChem CID 121389787) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is [8-(1-ethoxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.

Molecular Properties

Compound Name[8-(1-ethoxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
PubChem CID121389787
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name[8-(1-ethoxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
SMILESCCOC(C)c1ccc2c(c1)N(C(=O)C1CCC(OC(C)C)CC1)Cc1cccnc1N2
InChIInChI=1S/C26H35N3O3/c1-5-31-18(4)20-10-13-23-24(15-20)29(16-21-7-6-14-27-25(21)28-23)26(30)19-8-11-22(12-9-19)32-17(2)3/h6-7,10,13-15,17-19,22H,5,8-9,11-12,16H2,1-4H3,(H,27,28)
InChIKeyYZDVDOADZIQSMK-UHFFFAOYSA-N
XLogP5.75
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-(1-ethoxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The IUPAC name of [8-(1-ethoxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (CID 121389787) is [8-(1-ethoxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.
What is the SMILES notation for [8-(1-ethoxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The canonical SMILES for [8-(1-ethoxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is CCOC(C)c1ccc2c(c1)N(C(=O)C1CCC(OC(C)C)CC1)Cc1cccnc1N2.
What is the InChIKey of [8-(1-ethoxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The InChIKey is YZDVDOADZIQSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-5-31-18(4)20-10-13-23-24(15-20)29(16-21-7-6-14-27-25(21)28-23)26(30)19-8-11-22(12-9-19)32-17(2)3/h6-7,10,13-15,17-19,22H,5,8-9,11-12,16H2,1-4H3,(H,27,28).
What are the key properties of [8-(1-ethoxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
[8-(1-ethoxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone has a molecular weight of 437.58 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1-ethoxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is sourced from PubChem (CID 121389787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).