[8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone

C26H34N4O3 — CID 121389511

IUPAC[8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCOC(C)(C)C4)cc32)CC1
InChIInChI=1S/C26H34N4O3/c1-26(2)17-29(13-14-33-26)20-8-11-22-23(15-20)30(16-19-5-4-12-27-24(19)28-22)25(31)18-6-9-21(32-3)10-7-18/h4-5,8,11-12,15,18,21H,6-7,9-10,13-14,16-17H2,1-3H3,(H,27,28)
InChIKeyGHKYHEYDUQYYKD-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.49
Rot. Bonds3

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

[8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone (PubChem CID 121389511) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is [8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name[8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
PubChem CID121389511
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name[8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCOC(C)(C)C4)cc32)CC1
InChIInChI=1S/C26H34N4O3/c1-26(2)17-29(13-14-33-26)20-8-11-22-23(15-20)30(16-19-5-4-12-27-24(19)28-22)25(31)18-6-9-21(32-3)10-7-18/h4-5,8,11-12,15,18,21H,6-7,9-10,13-14,16-17H2,1-3H3,(H,27,28)
InChIKeyGHKYHEYDUQYYKD-UHFFFAOYSA-N
XLogP4.49
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The IUPAC name of [8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone (CID 121389511) is [8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone.
What is the SMILES notation for [8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The canonical SMILES for [8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone is COC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCOC(C)(C)C4)cc32)CC1.
What is the InChIKey of [8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The InChIKey is GHKYHEYDUQYYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-26(2)17-29(13-14-33-26)20-8-11-22-23(15-20)30(16-19-5-4-12-27-24(19)28-22)25(31)18-6-9-21(32-3)10-7-18/h4-5,8,11-12,15,18,21H,6-7,9-10,13-14,16-17H2,1-3H3,(H,27,28).
What are the key properties of [8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
[8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone has a molecular weight of 450.58 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone is sourced from PubChem (CID 121389511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).