(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

C24H30N2O5 — CID 56599095

IUPAC(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
SMILESCC(C)=CCN1CC[C@]23c4c5ccc(C(N)=O)c4OC2C2(CCC3(O)[C@H]1C5)OCCO2
InChIInChI=1S/C24H30N2O5/c1-14(2)5-9-26-10-8-22-18-15-3-4-16(20(25)27)19(18)31-21(22)24(29-11-12-30-24)7-6-23(22,28)17(26)13-15/h3-5,17,21,28H,6-13H2,1-2H3,(H2,25,27)/t17-,21?,22+,23?/m1/s1
InChIKeyPGUWWXAKQPRONX-BHBJAVSWSA-N
MW426.51 g/mol
LogP1.65
Rot. Bonds3

About (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

(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 (PubChem CID 56599095) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56599095
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name(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
SMILESCC(C)=CCN1CC[C@]23c4c5ccc(C(N)=O)c4OC2C2(CCC3(O)[C@H]1C5)OCCO2
InChIInChI=1S/C24H30N2O5/c1-14(2)5-9-26-10-8-22-18-15-3-4-16(20(25)27)19(18)31-21(22)24(29-11-12-30-24)7-6-23(22,28)17(26)13-15/h3-5,17,21,28H,6-13H2,1-2H3,(H2,25,27)/t17-,21?,22+,23?/m1/s1
InChIKeyPGUWWXAKQPRONX-BHBJAVSWSA-N
XLogP1.65
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(4'R,12'bS)-9'-isocyano-3'-prop-2-enylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 58049333
(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'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
[(1'S,14'R)-2'-hydroxy-15'-prop-2-enylspiro[1,3-dioxolane-2,5'-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-triene]-9'-yl] methanesulfonate
CID 58049293
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
4a,7-dihydroxy-N-methyl-3-(3-methylbut-2-enyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 123371173
(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
(4R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,12'bS)-3'-(cyclopropylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carboxamide;[(4'R,12'bS)-3'-(cyclopropylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] methanesulfonate;(4'R,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;(4'R,12'bS)-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 161390094
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCN1CC[C@]23c4c5ccc(C(N)=O)c4OC2C2(CCC3(O)[C@H]1C5)OCCO2.
What is the InChIKey of (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?
The InChIKey is PGUWWXAKQPRONX-BHBJAVSWSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-14(2)5-9-26-10-8-22-18-15-3-4-16(20(25)27)19(18)31-21(22)24(29-11-12-30-24)7-6-23(22,28)17(26)13-15/h3-5,17,21,28H,6-13H2,1-2H3,(H2,25,27)/t17-,21?,22+,23?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.51 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56599095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).