[3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-4-carboxylate

C26H26N2O5 — CID 75051238

IUPAC[3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-4-carboxylate
SMILESO=C(OC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5)c1ccncc1
InChIInChI=1S/C26H26N2O5/c29-18-4-3-17-13-20-26(33-24(31)16-6-10-27-11-7-16)8-5-19(30)23-25(26,21(17)22(18)32-23)9-12-28(20)14-15-1-2-15/h3-4,6-7,10-11,15,20,23,29H,1-2,5,8-9,12-14H2
InChIKeyOCESMZGTHPOBCE-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.79
Rot. Bonds4

About [3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-4-carboxylate

[3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-4-carboxylate (PubChem CID 75051238) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is [3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-4-carboxylate
PubChem CID75051238
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name[3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-4-carboxylate
SMILESO=C(OC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5)c1ccncc1
InChIInChI=1S/C26H26N2O5/c29-18-4-3-17-13-20-26(33-24(31)16-6-10-27-11-7-16)8-5-19(30)23-25(26,21(17)22(18)32-23)9-12-28(20)14-15-1-2-15/h3-4,6-7,10-11,15,20,23,29H,1-2,5,8-9,12-14H2
InChIKeyOCESMZGTHPOBCE-UHFFFAOYSA-N
XLogP2.79
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-4-carboxylate with MolForge

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Related Compounds

[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 10362538
2-[[(4R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]acetic acid
CID 69030456
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-phenylprop-2-enoate
CID 25257198
(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68867403
(4R,12bS)-3-(cyclopropylmethyl)-4a-fluoro-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70504019
(4aS,7aR,12bS)-4a-butoxy-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10069397
(4R,4aS,7aR,12bS)-4a-butoxy-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68536042
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 3-(3-chlorophenyl)propanoate
CID 122630034
(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13307246
(4R,4aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163527606
(4R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126683369
(7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 122630009

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-4-carboxylate?
The IUPAC name of [3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-4-carboxylate (CID 75051238) is [3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-4-carboxylate.
What is the SMILES notation for [3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-4-carboxylate?
The canonical SMILES for [3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-4-carboxylate is O=C(OC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5)c1ccncc1.
What is the InChIKey of [3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-4-carboxylate?
The InChIKey is OCESMZGTHPOBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c29-18-4-3-17-13-20-26(33-24(31)16-6-10-27-11-7-16)8-5-19(30)23-25(26,21(17)22(18)32-23)9-12-28(20)14-15-1-2-15/h3-4,6-7,10-11,15,20,23,29H,1-2,5,8-9,12-14H2.
What are the key properties of [3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-4-carboxylate?
[3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-4-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-4-carboxylate is sourced from PubChem (CID 75051238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).