(4'R,12'bS)-3'-(cyclobutylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile

C24H28N2O4 — CID 56599223

IUPAC(4'R,12'bS)-3'-(cyclobutylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile
SMILESN#Cc1ccc2c3c1OC1C4(CCC5(O)[C@@H](C2)N(CC2CCC2)CC[C@]315)OCCO4
InChIInChI=1S/C24H28N2O4/c25-13-17-5-4-16-12-18-23(27)6-7-24(28-10-11-29-24)21-22(23,19(16)20(17)30-21)8-9-26(18)14-15-2-1-3-15/h4-5,15,18,21,27H,1-3,6-12,14H2/t18-,21?,22+,23?/m1/s1
InChIKeyOLIUWIQTLGULAM-KPFYNRIZSA-N
MW408.50 g/mol
LogP2.26
Rot. Bonds2

About (4'R,12'bS)-3'-(cyclobutylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile

(4'R,12'bS)-3'-(cyclobutylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile (PubChem CID 56599223) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (4'R,12'bS)-3'-(cyclobutylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile.

Molecular Properties

Compound Name(4'R,12'bS)-3'-(cyclobutylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile
PubChem CID56599223
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(4'R,12'bS)-3'-(cyclobutylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile
SMILESN#Cc1ccc2c3c1OC1C4(CCC5(O)[C@@H](C2)N(CC2CCC2)CC[C@]315)OCCO4
InChIInChI=1S/C24H28N2O4/c25-13-17-5-4-16-12-18-23(27)6-7-24(28-10-11-29-24)21-22(23,19(16)20(17)30-21)8-9-26(18)14-15-2-1-3-15/h4-5,15,18,21,27H,1-3,6-12,14H2/t18-,21?,22+,23?/m1/s1
InChIKeyOLIUWIQTLGULAM-KPFYNRIZSA-N
XLogP2.26
TPSA74.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4'R,12'bS)-3'-(cyclobutylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile with MolForge

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Related Compounds

(4'R,12'bS)-4'a-hydroxy-3'-prop-2-enylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile
CID 56598958
3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a,9'-diol
CID 73193162
(4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 15969141
(12'bS)-3'-(cyclopropylmethyl)-9'-isocyanospiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 58049340
(4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 44600349
(4'R,4'aS,7'aR,12'bS)-10'-chloro-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 177430124
(4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol
CID 46877685
(4'S,12'bR)-9'-methoxy-3'-(3-methylbut-2-enyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 135158155
(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxolane]-9-carboxamide
CID 161375929
(4'R,12'bS)-4'a-hydroxy-3'-(3-methylbut-2-enyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carboxamide
CID 56599095
(4R,4aS,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 23581814
(4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 90352740

Frequently Asked Questions

What is the IUPAC name of (4'R,12'bS)-3'-(cyclobutylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile?
The IUPAC name of (4'R,12'bS)-3'-(cyclobutylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile (CID 56599223) is (4'R,12'bS)-3'-(cyclobutylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile.
What is the SMILES notation for (4'R,12'bS)-3'-(cyclobutylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile?
The canonical SMILES for (4'R,12'bS)-3'-(cyclobutylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile is N#Cc1ccc2c3c1OC1C4(CCC5(O)[C@@H](C2)N(CC2CCC2)CC[C@]315)OCCO4.
What is the InChIKey of (4'R,12'bS)-3'-(cyclobutylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile?
The InChIKey is OLIUWIQTLGULAM-KPFYNRIZSA-N. The full InChI is InChI=1S/C24H28N2O4/c25-13-17-5-4-16-12-18-23(27)6-7-24(28-10-11-29-24)21-22(23,19(16)20(17)30-21)8-9-26(18)14-15-2-1-3-15/h4-5,15,18,21,27H,1-3,6-12,14H2/t18-,21?,22+,23?/m1/s1.
What are the key properties of (4'R,12'bS)-3'-(cyclobutylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile?
(4'R,12'bS)-3'-(cyclobutylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile has a molecular weight of 408.50 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,12'bS)-3'-(cyclobutylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile is sourced from PubChem (CID 56599223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).