(4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C23H27NO — CID 58111482

IUPAC(4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCC1=CC=C2[C@@H]3Cc4ccc(C)c5c4[C@]2(CCN3CC2CCC2)[C@@H]1O5
InChIInChI=1S/C23H27NO/c1-14-6-8-17-12-19-18-9-7-15(2)22-23(18,20(17)21(14)25-22)10-11-24(19)13-16-4-3-5-16/h6-9,16,19,22H,3-5,10-13H2,1-2H3/t19-,22+,23+/m0/s1
InChIKeyNPICVTSKTMXVMO-WWPVKYPJSA-N
MW333.48 g/mol
LogP4.31
Rot. Bonds2

About (4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

(4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 58111482) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is (4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID58111482
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name(4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCC1=CC=C2[C@@H]3Cc4ccc(C)c5c4[C@]2(CCN3CC2CCC2)[C@@H]1O5
InChIInChI=1S/C23H27NO/c1-14-6-8-17-12-19-18-9-7-15(2)22-23(18,20(17)21(14)25-22)10-11-24(19)13-16-4-3-5-16/h6-9,16,19,22H,3-5,10-13H2,1-2H3/t19-,22+,23+/m0/s1
InChIKeyNPICVTSKTMXVMO-WWPVKYPJSA-N
XLogP4.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58049290
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,7aR,12bS)-7,9-dimethoxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;hydrochloride
CID 169431763
(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 153285875
(1S,5R,13S)-14-ethyl-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene
CID 170370348
3-(2-chloroethyl)-7,9-dimethoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 3985043
(4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 126538588
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;1-[(1R,2S,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 163867313
(4R,7aS,12bS)-3,7-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol;ethane-1,2-diol
CID 161378809
(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 131706816
[(7aR)-7-(hydroxymethyl)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
CID 66597839
(1S,5R,13R)-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,16-tetraen-14-one
CID 170370377
(4aS)-3-(cyclopropylmethyl)-4a-methoxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 159037230

Frequently Asked Questions

What is the IUPAC name of (4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 58111482) is (4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is CC1=CC=C2[C@@H]3Cc4ccc(C)c5c4[C@]2(CCN3CC2CCC2)[C@@H]1O5.
What is the InChIKey of (4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is NPICVTSKTMXVMO-WWPVKYPJSA-N. The full InChI is InChI=1S/C23H27NO/c1-14-6-8-17-12-19-18-9-7-15(2)22-23(18,20(17)21(14)25-22)10-11-24(19)13-16-4-3-5-16/h6-9,16,19,22H,3-5,10-13H2,1-2H3/t19-,22+,23+/m0/s1.
What are the key properties of (4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 333.48 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 58111482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).