1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one

C30H43NO4 — CID 91301268

IUPAC1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one
SMILESCCC12CC(C(=O)CCC(C)(C)C)C(OC)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIInChI=1S/C30H43NO4/c1-6-29-16-20(21(32)11-12-28(2,3)4)25(34-5)27-30(29)13-14-31(17-18-7-8-18)23(29)15-19-9-10-22(33)26(35-27)24(19)30/h9-10,18,20,23,25,27,33H,6-8,11-17H2,1-5H3
InChIKeyGWISIVYQQWIHIU-UHFFFAOYSA-N
MW481.68 g/mol
LogP5.26
Rot. Bonds7

About 1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one

1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one (PubChem CID 91301268) has the molecular formula C30H43NO4 and a molecular weight of 481.68 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one
PubChem CID91301268
Molecular FormulaC30H43NO4
Molecular Weight481.68 g/mol
Exact Mass481.32
IUPAC Name1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one
SMILESCCC12CC(C(=O)CCC(C)(C)C)C(OC)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIInChI=1S/C30H43NO4/c1-6-29-16-20(21(32)11-12-28(2,3)4)25(34-5)27-30(29)13-14-31(17-18-7-8-18)23(29)15-19-9-10-22(33)26(35-27)24(19)30/h9-10,18,20,23,25,27,33H,6-8,11-17H2,1-5H3
InChIKeyGWISIVYQQWIHIU-UHFFFAOYSA-N
XLogP5.26
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 155439287
(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 70357651
1-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-methoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone
CID 166672882
(4R,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a-propyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 129151198
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carboxylic acid
CID 11675121
(4S,4aR,6R,7aS,12bR)-6-[(benzylamino)methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-6-methyl-2,4,5,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 130251355
(4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 24782355
tert-butyl (2S,3S)-2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoate
CID 69122177
(2S)-2-[(4R,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 166672894
tert-butyl 2-[[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoate
CID 59808684
(1S,2S,6R,15R,16R)-16-tert-butyl-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 158605597
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one?
The IUPAC name of 1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one (CID 91301268) is 1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one is CCC12CC(C(=O)CCC(C)(C)C)C(OC)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5.
What is the InChIKey of 1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one?
The InChIKey is GWISIVYQQWIHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO4/c1-6-29-16-20(21(32)11-12-28(2,3)4)25(34-5)27-30(29)13-14-31(17-18-7-8-18)23(29)15-19-9-10-22(33)26(35-27)24(19)30/h9-10,18,20,23,25,27,33H,6-8,11-17H2,1-5H3.
What are the key properties of 1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one?
1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one has a molecular weight of 481.68 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one is sourced from PubChem (CID 91301268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).