(E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7a-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide

C30H31ClN2O4 — CID 10414289

IUPAC(E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7a-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide
SMILESC[C@@]12Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(NC(=O)/C=C/c1ccc(Cl)cc1)CCC2=O
InChIInChI=1S/C30H31ClN2O4/c1-28-24(35)12-13-30(32-25(36)11-6-18-4-8-21(31)9-5-18)23-16-20-7-10-22(34)27(37-28)26(20)29(28,30)14-15-33(23)17-19-2-3-19/h4-11,19,23,34H,2-3,12-17H2,1H3,(H,32,36)/b11-6+/t23-,28+,29+,30-/m1/s1
InChIKeyAXCPDBZOMUJPPB-MTDQOHCRSA-N
MW519.04 g/mol
LogP4.41
Rot. Bonds5

About (E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7a-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide

(E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7a-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 10414289) has the molecular formula C30H31ClN2O4 and a molecular weight of 519.04 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7a-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7a-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID10414289
Molecular FormulaC30H31ClN2O4
Molecular Weight519.04 g/mol
Exact Mass518.20
IUPAC Name(E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7a-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide
SMILESC[C@@]12Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(NC(=O)/C=C/c1ccc(Cl)cc1)CCC2=O
InChIInChI=1S/C30H31ClN2O4/c1-28-24(35)12-13-30(32-25(36)11-6-18-4-8-21(31)9-5-18)23-16-20-7-10-22(34)27(37-28)26(20)29(28,30)14-15-33(23)17-19-2-3-19/h4-11,19,23,34H,2-3,12-17H2,1H3,(H,32,36)/b11-6+/t23-,28+,29+,30-/m1/s1
InChIKeyAXCPDBZOMUJPPB-MTDQOHCRSA-N
XLogP4.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.04
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7a-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7a-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7a-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide (CID 10414289) is (E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7a-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7a-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7a-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide is C[C@@]12Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(NC(=O)/C=C/c1ccc(Cl)cc1)CCC2=O.
What is the InChIKey of (E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7a-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is AXCPDBZOMUJPPB-MTDQOHCRSA-N. The full InChI is InChI=1S/C30H31ClN2O4/c1-28-24(35)12-13-30(32-25(36)11-6-18-4-8-21(31)9-5-18)23-16-20-7-10-22(34)27(37-28)26(20)29(28,30)14-15-33(23)17-19-2-3-19/h4-11,19,23,34H,2-3,12-17H2,1H3,(H,32,36)/b11-6+/t23-,28+,29+,30-/m1/s1.
What are the key properties of (E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7a-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7a-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 519.04 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7a-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 10414289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).