(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide

C30H33N3O6 — CID 44588725

IUPAC(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C30H33N3O6/c1-31(25(35)10-7-18-3-2-4-21(15-18)33(37)38)22-11-12-30(36)24-16-20-8-9-23(34)27-26(20)29(30,28(22)39-27)13-14-32(24)17-19-5-6-19/h2-4,7-10,15,19,22,24,28,34,36H,5-6,11-14,16-17H2,1H3/b10-7+/t22-,24-,28+,29+,30-/m1/s1
InChIKeyWLYCPEOLAKVVFI-DHGWECEMSA-N
MW531.61 g/mol
LogP3.40
Rot. Bonds6

About (E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 44588725) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide
PubChem CID44588725
Molecular FormulaC30H33N3O6
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Name(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C30H33N3O6/c1-31(25(35)10-7-18-3-2-4-21(15-18)33(37)38)22-11-12-30(36)24-16-20-8-9-23(34)27-26(20)29(30,28(22)39-27)13-14-32(24)17-19-5-6-19/h2-4,7-10,15,19,22,24,28,34,36H,5-6,11-14,16-17H2,1H3/b10-7+/t22-,24-,28+,29+,30-/m1/s1
InChIKeyWLYCPEOLAKVVFI-DHGWECEMSA-N
XLogP3.40
TPSA116.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide (CID 44588725) is (E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide is CN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of (E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is WLYCPEOLAKVVFI-DHGWECEMSA-N. The full InChI is InChI=1S/C30H33N3O6/c1-31(25(35)10-7-18-3-2-4-21(15-18)33(37)38)22-11-12-30(36)24-16-20-8-9-23(34)27-26(20)29(30,28(22)39-27)13-14-32(24)17-19-5-6-19/h2-4,7-10,15,19,22,24,28,34,36H,5-6,11-14,16-17H2,1H3/b10-7+/t22-,24-,28+,29+,30-/m1/s1.
What are the key properties of (E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 531.61 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 44588725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).