N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide

C28H30N2O5 — CID 42624140

IUPACN-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5
InChIInChI=1S/C28H30N2O5/c31-20-9-8-19-15-22-28(29-23(33)14-17-4-2-1-3-5-17)11-10-21(32)26-27(28,24(19)25(20)35-26)12-13-30(22,34)16-18-6-7-18/h1-5,8-9,18,22,26,31H,6-7,10-16H2,(H,29,33)/t22-,26+,27+,28-,30?/m1/s1
InChIKeyQWCWLAVNSGALJJ-RBODBIKDSA-N
MW474.56 g/mol
LogP2.90
Rot. Bonds5

About N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide

N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide (PubChem CID 42624140) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide
PubChem CID42624140
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC NameN-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5
InChIInChI=1S/C28H30N2O5/c31-20-9-8-19-15-22-28(29-23(33)14-17-4-2-1-3-5-17)11-10-21(32)26-27(28,24(19)25(20)35-26)12-13-30(22,34)16-18-6-7-18/h1-5,8-9,18,22,26,31H,6-7,10-16H2,(H,29,33)/t22-,26+,27+,28-,30?/m1/s1
InChIKeyQWCWLAVNSGALJJ-RBODBIKDSA-N
XLogP2.90
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide?
The IUPAC name of N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide (CID 42624140) is N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide?
The canonical SMILES for N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide is O=C(Cc1ccccc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5.
What is the InChIKey of N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide?
The InChIKey is QWCWLAVNSGALJJ-RBODBIKDSA-N. The full InChI is InChI=1S/C28H30N2O5/c31-20-9-8-19-15-22-28(29-23(33)14-17-4-2-1-3-5-17)11-10-21(32)26-27(28,24(19)25(20)35-26)12-13-30(22,34)16-18-6-7-18/h1-5,8-9,18,22,26,31H,6-7,10-16H2,(H,29,33)/t22-,26+,27+,28-,30?/m1/s1.
What are the key properties of N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide?
N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide has a molecular weight of 474.56 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide is sourced from PubChem (CID 42624140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).