5-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1H-pyridin-2-one

C22H26N2O3 — CID 135960605

IUPAC5-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1H-pyridin-2-one
SMILESCCOc1cc2c(cc1OCC)[C@H]1CCCC[C@H]1N=C2c1ccc(=O)[nH]c1
InChIInChI=1S/C22H26N2O3/c1-3-26-19-11-16-15-7-5-6-8-18(15)24-22(14-9-10-21(25)23-13-14)17(16)12-20(19)27-4-2/h9-13,15,18H,3-8H2,1-2H3,(H,23,25)/t15-,18-/m1/s1
InChIKeyAEZTYHLSQITLDK-CRAIPNDOSA-N
MW366.46 g/mol
LogP4.05
Rot. Bonds5

About 5-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1H-pyridin-2-one

5-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1H-pyridin-2-one (PubChem CID 135960605) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 5-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1H-pyridin-2-one
PubChem CID135960605
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name5-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1H-pyridin-2-one
SMILESCCOc1cc2c(cc1OCC)[C@H]1CCCC[C@H]1N=C2c1ccc(=O)[nH]c1
InChIInChI=1S/C22H26N2O3/c1-3-26-19-11-16-15-7-5-6-8-18(15)24-22(14-9-10-21(25)23-13-14)17(16)12-20(19)27-4-2/h9-13,15,18H,3-8H2,1-2H3,(H,23,25)/t15-,18-/m1/s1
InChIKeyAEZTYHLSQITLDK-CRAIPNDOSA-N
XLogP4.05
TPSA63.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1H-pyridin-2-one (CID 135960605) is 5-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1H-pyridin-2-one is CCOc1cc2c(cc1OCC)[C@H]1CCCC[C@H]1N=C2c1ccc(=O)[nH]c1.
What is the InChIKey of 5-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1H-pyridin-2-one?
The InChIKey is AEZTYHLSQITLDK-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-3-26-19-11-16-15-7-5-6-8-18(15)24-22(14-9-10-21(25)23-13-14)17(16)12-20(19)27-4-2/h9-13,15,18H,3-8H2,1-2H3,(H,23,25)/t15-,18-/m1/s1.
What are the key properties of 5-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1H-pyridin-2-one?
5-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1H-pyridin-2-one has a molecular weight of 366.46 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1H-pyridin-2-one is sourced from PubChem (CID 135960605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).