[4-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone

C25H32N4O3 — CID 121389585

IUPAC[4-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
SMILESCOCC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCOCC4)cc32)CC1
InChIInChI=1S/C25H32N4O3/c1-31-17-18-4-6-19(7-5-18)25(30)29-16-20-3-2-10-26-24(20)27-22-9-8-21(15-23(22)29)28-11-13-32-14-12-28/h2-3,8-10,15,18-19H,4-7,11-14,16-17H2,1H3,(H,26,27)
InChIKeyDDFNXIKHYBHWFU-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.96
Rot. Bonds4

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

[4-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone (PubChem CID 121389585) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is [4-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone.

Molecular Properties

Compound Name[4-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
PubChem CID121389585
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name[4-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
SMILESCOCC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCOCC4)cc32)CC1
InChIInChI=1S/C25H32N4O3/c1-31-17-18-4-6-19(7-5-18)25(30)29-16-20-3-2-10-26-24(20)27-22-9-8-21(15-23(22)29)28-11-13-32-14-12-28/h2-3,8-10,15,18-19H,4-7,11-14,16-17H2,1H3,(H,26,27)
InChIKeyDDFNXIKHYBHWFU-UHFFFAOYSA-N
XLogP3.96
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(difluoromethoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 162575806
(8-methoxy-3-bicyclo[3.2.1]octanyl)-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121383119
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone
CID 121389497
[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121389634
(2-hydroxyspiro[3.3]heptan-6-yl)-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 177371385
[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121389803
(4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 121389749
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanone
CID 121389831
[(1R,3S,4R)-4-ethyl-3-(trifluoromethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 146174900
cyclohexyl-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;(3R)-3-fluoropyrrolidine
CID 145094646
[8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
CID 121389511
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(2R)-oxan-2-yl]methanone
CID 154974372

Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The IUPAC name of [4-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone (CID 121389585) is [4-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone.
What is the SMILES notation for [4-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The canonical SMILES for [4-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone is COCC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCOCC4)cc32)CC1.
What is the InChIKey of [4-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The InChIKey is DDFNXIKHYBHWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-31-17-18-4-6-19(7-5-18)25(30)29-16-20-3-2-10-26-24(20)27-22-9-8-21(15-23(22)29)28-11-13-32-14-12-28/h2-3,8-10,15,18-19H,4-7,11-14,16-17H2,1H3,(H,26,27).
What are the key properties of [4-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
[4-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone has a molecular weight of 436.56 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone is sourced from PubChem (CID 121389585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).