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

C26H28N4O3 — CID 121389718

IUPAC(4-methoxycyclohexyl)-[8-(3-methoxy-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCOc1cnccc1-c1ccc2c(c1)N(C(=O)C1CCC(OC)CC1)Cc1cccnc1N2
InChIInChI=1S/C26H28N4O3/c1-32-20-8-5-17(6-9-20)26(31)30-16-19-4-3-12-28-25(19)29-22-10-7-18(14-23(22)30)21-11-13-27-15-24(21)33-2/h3-4,7,10-15,17,20H,5-6,8-9,16H2,1-2H3,(H,28,29)
InChIKeyDXFCIHGMOSSQLS-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.95
Rot. Bonds4

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

(4-methoxycyclohexyl)-[8-(3-methoxy-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 121389718) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (4-methoxycyclohexyl)-[8-(3-methoxy-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

Compound Name(4-methoxycyclohexyl)-[8-(3-methoxy-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
PubChem CID121389718
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(4-methoxycyclohexyl)-[8-(3-methoxy-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCOc1cnccc1-c1ccc2c(c1)N(C(=O)C1CCC(OC)CC1)Cc1cccnc1N2
InChIInChI=1S/C26H28N4O3/c1-32-20-8-5-17(6-9-20)26(31)30-16-19-4-3-12-28-25(19)29-22-10-7-18(14-23(22)30)21-11-13-27-15-24(21)33-2/h3-4,7,10-15,17,20H,5-6,8-9,16H2,1-2H3,(H,28,29)
InChIKeyDXFCIHGMOSSQLS-UHFFFAOYSA-N
XLogP4.95
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexyl)-[8-(3-methoxy-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The IUPAC name of (4-methoxycyclohexyl)-[8-(3-methoxy-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (CID 121389718) is (4-methoxycyclohexyl)-[8-(3-methoxy-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.
What is the SMILES notation for (4-methoxycyclohexyl)-[8-(3-methoxy-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The canonical SMILES for (4-methoxycyclohexyl)-[8-(3-methoxy-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is COc1cnccc1-c1ccc2c(c1)N(C(=O)C1CCC(OC)CC1)Cc1cccnc1N2.
What is the InChIKey of (4-methoxycyclohexyl)-[8-(3-methoxy-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The InChIKey is DXFCIHGMOSSQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-32-20-8-5-17(6-9-20)26(31)30-16-19-4-3-12-28-25(19)29-22-10-7-18(14-23(22)30)21-11-13-27-15-24(21)33-2/h3-4,7,10-15,17,20H,5-6,8-9,16H2,1-2H3,(H,28,29).
What are the key properties of (4-methoxycyclohexyl)-[8-(3-methoxy-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
(4-methoxycyclohexyl)-[8-(3-methoxy-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 444.54 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexyl)-[8-(3-methoxy-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 121389718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).