[[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine

C28H29N3O2 — CID 87928327

IUPAC[[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine
SMILESCOc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1ccc(C(=NN)c2ccccc2)cc1
InChIInChI=1S/C28H29N3O2/c1-32-25-16-22-21-10-6-7-11-24(21)30-28(23(22)17-26(25)33-2)20-14-12-19(13-15-20)27(31-29)18-8-4-3-5-9-18/h3-5,8-9,12-17,21,24H,6-7,10-11,29H2,1-2H3/t21-,24-/m1/s1
InChIKeyRAEWDNZPHSIASE-ZJSXRUAMSA-N
MW439.56 g/mol
LogP5.29
Rot. Bonds5

About [[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine

[[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine (PubChem CID 87928327) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is [[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine.

Molecular Properties

Compound Name[[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine
PubChem CID87928327
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name[[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine
SMILESCOc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1ccc(C(=NN)c2ccccc2)cc1
InChIInChI=1S/C28H29N3O2/c1-32-25-16-22-21-10-6-7-11-24(21)30-28(23(22)17-26(25)33-2)20-14-12-19(13-15-20)27(31-29)18-8-4-3-5-9-18/h3-5,8-9,12-17,21,24H,6-7,10-11,29H2,1-2H3/t21-,24-/m1/s1
InChIKeyRAEWDNZPHSIASE-ZJSXRUAMSA-N
XLogP5.29
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine?
The IUPAC name of [[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine (CID 87928327) is [[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine.
What is the SMILES notation for [[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine?
The canonical SMILES for [[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine is COc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1ccc(C(=NN)c2ccccc2)cc1.
What is the InChIKey of [[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine?
The InChIKey is RAEWDNZPHSIASE-ZJSXRUAMSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-32-25-16-22-21-10-6-7-11-24(21)30-28(23(22)17-26(25)33-2)20-14-12-19(13-15-20)27(31-29)18-8-4-3-5-9-18/h3-5,8-9,12-17,21,24H,6-7,10-11,29H2,1-2H3/t21-,24-/m1/s1.
What are the key properties of [[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine?
[[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine has a molecular weight of 439.56 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine is sourced from PubChem (CID 87928327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).