(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

C24H30N2O4 — CID 161375929

IUPAC(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
SMILESNC(=O)c1ccc2c3c1OC1C4(CCCO4)CCC4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C24H30N2O4/c25-20(27)16-5-4-15-12-17-24(28)8-7-22(6-1-11-29-22)21-23(24,18(15)19(16)30-21)9-10-26(17)13-14-2-3-14/h4-5,14,17,21,28H,1-3,6-13H2,(H2,25,27)/t17-,21?,22?,23+,24?/m1/s1
InChIKeyVRBRPDBBMVRHBA-CMYGAJIDSA-N
MW410.51 g/mol
LogP1.90
Rot. Bonds3

About (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

(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 (PubChem CID 161375929) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161375929
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name(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
SMILESNC(=O)c1ccc2c3c1OC1C4(CCCO4)CCC4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C24H30N2O4/c25-20(27)16-5-4-15-12-17-24(28)8-7-22(6-1-11-29-22)21-23(24,18(15)19(16)30-21)9-10-26(17)13-14-2-3-14/h4-5,14,17,21,28H,1-3,6-13H2,(H2,25,27)/t17-,21?,22?,23+,24?/m1/s1
InChIKeyVRBRPDBBMVRHBA-CMYGAJIDSA-N
XLogP1.90
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 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

(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 10021946
(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
3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 75054725
(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
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
(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-15-(2-pyridin-2-ylacetyl)-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10-carboxamide
CID 156801207
3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide;3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;yttrium
CID 159903417
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 58615199
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[(4-methylsulfanylbenzoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 58615119
(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
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[[(2R)-2-methoxy-2-phenylacetyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 58615228

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)c1ccc2c3c1OC1C4(CCCO4)CCC4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (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?
The InChIKey is VRBRPDBBMVRHBA-CMYGAJIDSA-N. The full InChI is InChI=1S/C24H30N2O4/c25-20(27)16-5-4-15-12-17-24(28)8-7-22(6-1-11-29-22)21-23(24,18(15)19(16)30-21)9-10-26(17)13-14-2-3-14/h4-5,14,17,21,28H,1-3,6-13H2,(H2,25,27)/t17-,21?,22?,23+,24?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.51 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161375929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).