(3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

C29H32N4O2 — CID 90045740

IUPAC(3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2=NO[C@H](c2ccc(C)cc2)[C@@H]3C2CC2)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H32N4O2/c1-19-6-9-23(10-7-19)28-27(22-11-12-22)33-14-4-5-24(29(33)31-35-28)15-21-8-13-25(26(16-21)34-3)32-17-20(2)30-18-32/h6-10,13,15-18,22,27-28H,4-5,11-12,14H2,1-3H3/b24-15+/t27-,28+/m0/s1
InChIKeyCXTJIYUCDOYCSV-SIDIEAGVSA-N
MW468.60 g/mol
LogP5.84
Rot. Bonds5

About (3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

(3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (PubChem CID 90045740) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is (3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.

Molecular Properties

Compound Name(3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
PubChem CID90045740
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name(3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2=NO[C@H](c2ccc(C)cc2)[C@@H]3C2CC2)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H32N4O2/c1-19-6-9-23(10-7-19)28-27(22-11-12-22)33-14-4-5-24(29(33)31-35-28)15-21-8-13-25(26(16-21)34-3)32-17-20(2)30-18-32/h6-10,13,15-18,22,27-28H,4-5,11-12,14H2,1-3H3/b24-15+/t27-,28+/m0/s1
InChIKeyCXTJIYUCDOYCSV-SIDIEAGVSA-N
XLogP5.84
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine with MolForge

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Related Compounds

(4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46204275
(4S,9E)-3-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46205552
(4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 58528708
(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123814568
[4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol
CID 74395391
(3R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 123674061
(3R,10E)-3-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46216528
(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46205875
methane;(10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 160613344
(5R,10E)-5-(3,5-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46214506
(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46206542
(4R,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(4-methylphenyl)sulfanylmethyl]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 90045772

Frequently Asked Questions

What is the IUPAC name of (3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The IUPAC name of (3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (CID 90045740) is (3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.
What is the SMILES notation for (3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The canonical SMILES for (3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is COc1cc(/C=C2\CCCN3C2=NO[C@H](c2ccc(C)cc2)[C@@H]3C2CC2)ccc1-n1cnc(C)c1.
What is the InChIKey of (3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The InChIKey is CXTJIYUCDOYCSV-SIDIEAGVSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-19-6-9-23(10-7-19)28-27(22-11-12-22)33-14-4-5-24(29(33)31-35-28)15-21-8-13-25(26(16-21)34-3)32-17-20(2)30-18-32/h6-10,13,15-18,22,27-28H,4-5,11-12,14H2,1-3H3/b24-15+/t27-,28+/m0/s1.
What are the key properties of (3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
(3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine has a molecular weight of 468.60 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is sourced from PubChem (CID 90045740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).