methyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate

C25H29NO4 — CID 70239536

IUPACmethyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate
SMILESCCOc1cc2c(cc1OCC)[C@H]1CCCC[C@H]1N=C2c1cccc(C(=O)OC)c1
InChIInChI=1S/C25H29NO4/c1-4-29-22-14-19-18-11-6-7-12-21(18)26-24(20(19)15-23(22)30-5-2)16-9-8-10-17(13-16)25(27)28-3/h8-10,13-15,18,21H,4-7,11-12H2,1-3H3/t18-,21-/m1/s1
InChIKeyYNBDIVSBPAOIKC-WIYYLYMNSA-N
MW407.51 g/mol
LogP5.15
Rot. Bonds6

About methyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate

methyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate (PubChem CID 70239536) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is methyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate
PubChem CID70239536
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Namemethyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate
SMILESCCOc1cc2c(cc1OCC)[C@H]1CCCC[C@H]1N=C2c1cccc(C(=O)OC)c1
InChIInChI=1S/C25H29NO4/c1-4-29-22-14-19-18-11-6-7-12-21(18)26-24(20(19)15-23(22)30-5-2)16-9-8-10-17(13-16)25(27)28-3/h8-10,13-15,18,21H,4-7,11-12H2,1-3H3/t18-,21-/m1/s1
InChIKeyYNBDIVSBPAOIKC-WIYYLYMNSA-N
XLogP5.15
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate?
The IUPAC name of methyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate (CID 70239536) is methyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate.
What is the SMILES notation for methyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate?
The canonical SMILES for methyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate is CCOc1cc2c(cc1OCC)[C@H]1CCCC[C@H]1N=C2c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate?
The InChIKey is YNBDIVSBPAOIKC-WIYYLYMNSA-N. The full InChI is InChI=1S/C25H29NO4/c1-4-29-22-14-19-18-11-6-7-12-21(18)26-24(20(19)15-23(22)30-5-2)16-9-8-10-17(13-16)25(27)28-3/h8-10,13-15,18,21H,4-7,11-12H2,1-3H3/t18-,21-/m1/s1.
What are the key properties of methyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate?
methyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate has a molecular weight of 407.51 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate is sourced from PubChem (CID 70239536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).