N-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-11-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]prop-2-enamide

C23H28N2O4 — CID 67207513

IUPACN-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-11-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]prop-2-enamide
SMILESC=CC(=O)Nc1c(O)c2c3c(c1CCC)C[C@@H]1[C@@H]4C=C[C@H](O)[C@H](O2)[C@]34CCN1C
InChIInChI=1S/C23H28N2O4/c1-4-6-12-13-11-15-14-7-8-16(26)22-23(14,9-10-25(15)3)18(13)21(29-22)20(28)19(12)24-17(27)5-2/h5,7-8,14-16,22,26,28H,2,4,6,9-11H2,1,3H3,(H,24,27)/t14-,15+,16-,22-,23-/m0/s1
InChIKeyVTNAKHKXQKTTSK-LNVVDLBQSA-N
MW396.49 g/mol
LogP2.28
Rot. Bonds4

About N-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-11-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]prop-2-enamide

N-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-11-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]prop-2-enamide (PubChem CID 67207513) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-11-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-11-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]prop-2-enamide
PubChem CID67207513
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-11-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]prop-2-enamide
SMILESC=CC(=O)Nc1c(O)c2c3c(c1CCC)C[C@@H]1[C@@H]4C=C[C@H](O)[C@H](O2)[C@]34CCN1C
InChIInChI=1S/C23H28N2O4/c1-4-6-12-13-11-15-14-7-8-16(26)22-23(14,9-10-25(15)3)18(13)21(29-22)20(28)19(12)24-17(27)5-2/h5,7-8,14-16,22,26,28H,2,4,6,9-11H2,1,3H3,(H,24,27)/t14-,15+,16-,22-,23-/m0/s1
InChIKeyVTNAKHKXQKTTSK-LNVVDLBQSA-N
XLogP2.28
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-11-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-11-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]prop-2-enamide?
The IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-11-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]prop-2-enamide (CID 67207513) is N-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-11-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]prop-2-enamide.
What is the SMILES notation for N-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-11-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]prop-2-enamide?
The canonical SMILES for N-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-11-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]prop-2-enamide is C=CC(=O)Nc1c(O)c2c3c(c1CCC)C[C@@H]1[C@@H]4C=C[C@H](O)[C@H](O2)[C@]34CCN1C.
What is the InChIKey of N-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-11-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]prop-2-enamide?
The InChIKey is VTNAKHKXQKTTSK-LNVVDLBQSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-6-12-13-11-15-14-7-8-16(26)22-23(14,9-10-25(15)3)18(13)21(29-22)20(28)19(12)24-17(27)5-2/h5,7-8,14-16,22,26,28H,2,4,6,9-11H2,1,3H3,(H,24,27)/t14-,15+,16-,22-,23-/m0/s1.
What are the key properties of N-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-11-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]prop-2-enamide?
N-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-11-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]prop-2-enamide has a molecular weight of 396.49 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-11-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]prop-2-enamide is sourced from PubChem (CID 67207513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).