[(1R,2S,4R,5S)-4-ethyl-2,5-dimethylcyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone

C27H36N4O2 — CID 146175039

IUPAC[(1R,2S,4R,5S)-4-ethyl-2,5-dimethylcyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
SMILESCC[C@@H]1C[C@H](C)[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N4CCOCC4)cc32)C[C@@H]1C
InChIInChI=1S/C27H36N4O2/c1-4-20-14-19(3)23(15-18(20)2)27(32)31-17-21-6-5-9-28-26(21)29-24-8-7-22(16-25(24)31)30-10-12-33-13-11-30/h5-9,16,18-20,23H,4,10-15,17H2,1-3H3,(H,28,29)/t18-,19-,20+,23+/m0/s1
InChIKeyVSCFLZVKKZWCIM-XFGYDDDFSA-N
MW448.61 g/mol
LogP5.22
Rot. Bonds3

About [(1R,2S,4R,5S)-4-ethyl-2,5-dimethylcyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone

[(1R,2S,4R,5S)-4-ethyl-2,5-dimethylcyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone (PubChem CID 146175039) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is [(1R,2S,4R,5S)-4-ethyl-2,5-dimethylcyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone.

Molecular Properties

Compound Name[(1R,2S,4R,5S)-4-ethyl-2,5-dimethylcyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
PubChem CID146175039
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name[(1R,2S,4R,5S)-4-ethyl-2,5-dimethylcyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
SMILESCC[C@@H]1C[C@H](C)[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N4CCOCC4)cc32)C[C@@H]1C
InChIInChI=1S/C27H36N4O2/c1-4-20-14-19(3)23(15-18(20)2)27(32)31-17-21-6-5-9-28-26(21)29-24-8-7-22(16-25(24)31)30-10-12-33-13-11-30/h5-9,16,18-20,23H,4,10-15,17H2,1-3H3,(H,28,29)/t18-,19-,20+,23+/m0/s1
InChIKeyVSCFLZVKKZWCIM-XFGYDDDFSA-N
XLogP5.22
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,4R,5S)-4-ethyl-2,5-dimethylcyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
(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
(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
[4-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121389585
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(2R)-oxan-2-yl]methanone
CID 154974372
[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121389874
(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
[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
(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-(difluoromethoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 162575806
[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
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1S,3R)-3-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclopentyl]methanone
CID 145094712

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5S)-4-ethyl-2,5-dimethylcyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The IUPAC name of [(1R,2S,4R,5S)-4-ethyl-2,5-dimethylcyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone (CID 146175039) is [(1R,2S,4R,5S)-4-ethyl-2,5-dimethylcyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone.
What is the SMILES notation for [(1R,2S,4R,5S)-4-ethyl-2,5-dimethylcyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The canonical SMILES for [(1R,2S,4R,5S)-4-ethyl-2,5-dimethylcyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone is CC[C@@H]1C[C@H](C)[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N4CCOCC4)cc32)C[C@@H]1C.
What is the InChIKey of [(1R,2S,4R,5S)-4-ethyl-2,5-dimethylcyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The InChIKey is VSCFLZVKKZWCIM-XFGYDDDFSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-4-20-14-19(3)23(15-18(20)2)27(32)31-17-21-6-5-9-28-26(21)29-24-8-7-22(16-25(24)31)30-10-12-33-13-11-30/h5-9,16,18-20,23H,4,10-15,17H2,1-3H3,(H,28,29)/t18-,19-,20+,23+/m0/s1.
What are the key properties of [(1R,2S,4R,5S)-4-ethyl-2,5-dimethylcyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
[(1R,2S,4R,5S)-4-ethyl-2,5-dimethylcyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone has a molecular weight of 448.61 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5S)-4-ethyl-2,5-dimethylcyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone is sourced from PubChem (CID 146175039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).