[4-[[(3R,4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl] N-methyl-N-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]carbamate

C33H41N4O6+ — CID 88530560

IUPAC[4-[[(3R,4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl] N-methyl-N-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]carbamate
SMILESCN(CCNC(=O)[C@@H]1CCCN1)C(=O)Oc1ccc(C[N@@+]2(C)CC[C@]34c5c6ccc(O)c5O[C@H]3C(=O)CC[C@H]4[C@H]2C6)cc1
InChIInChI=1S/C33H40N4O6/c1-36(16-15-35-31(40)24-4-3-14-34-24)32(41)42-22-8-5-20(6-9-22)19-37(2)17-13-33-23-10-12-27(39)30(33)43-29-26(38)11-7-21(28(29)33)18-25(23)37/h5-9,11,23-25,30,34H,3-4,10,12-19H2,1-2H3,(H-,35,38,40)/p+1/t23-,24-,25+,30-,33-,37+/m0/s1
InChIKeyKVOCORJHUGYNSK-PRYQDRGSSA-O
MW589.71 g/mol
LogP2.64
Rot. Bonds7

About [4-[[(3R,4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl] N-methyl-N-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]carbamate

[4-[[(3R,4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl] N-methyl-N-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]carbamate (PubChem CID 88530560) has the molecular formula C33H41N4O6+ and a molecular weight of 589.71 g/mol. Its IUPAC name is [4-[[(3R,4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl] N-methyl-N-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Name[4-[[(3R,4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl] N-methyl-N-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]carbamate
PubChem CID88530560
Molecular FormulaC33H41N4O6+
Molecular Weight589.71 g/mol
Exact Mass589.30
IUPAC Name[4-[[(3R,4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl] N-methyl-N-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]carbamate
SMILESCN(CCNC(=O)[C@@H]1CCCN1)C(=O)Oc1ccc(C[N@@+]2(C)CC[C@]34c5c6ccc(O)c5O[C@H]3C(=O)CC[C@H]4[C@H]2C6)cc1
InChIInChI=1S/C33H40N4O6/c1-36(16-15-35-31(40)24-4-3-14-34-24)32(41)42-22-8-5-20(6-9-22)19-37(2)17-13-33-23-10-12-27(39)30(33)43-29-26(38)11-7-21(28(29)33)18-25(23)37/h5-9,11,23-25,30,34H,3-4,10,12-19H2,1-2H3,(H-,35,38,40)/p+1/t23-,24-,25+,30-,33-,37+/m0/s1
InChIKeyKVOCORJHUGYNSK-PRYQDRGSSA-O
XLogP2.64
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.71
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[(3R,4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl] N-methyl-N-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl] N-methyl-N-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]carbamate?
The IUPAC name of [4-[[(3R,4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl] N-methyl-N-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]carbamate (CID 88530560) is [4-[[(3R,4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl] N-methyl-N-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for [4-[[(3R,4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl] N-methyl-N-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for [4-[[(3R,4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl] N-methyl-N-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]carbamate is CN(CCNC(=O)[C@@H]1CCCN1)C(=O)Oc1ccc(C[N@@+]2(C)CC[C@]34c5c6ccc(O)c5O[C@H]3C(=O)CC[C@H]4[C@H]2C6)cc1.
What is the InChIKey of [4-[[(3R,4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl] N-methyl-N-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]carbamate?
The InChIKey is KVOCORJHUGYNSK-PRYQDRGSSA-O. The full InChI is InChI=1S/C33H40N4O6/c1-36(16-15-35-31(40)24-4-3-14-34-24)32(41)42-22-8-5-20(6-9-22)19-37(2)17-13-33-23-10-12-27(39)30(33)43-29-26(38)11-7-21(28(29)33)18-25(23)37/h5-9,11,23-25,30,34H,3-4,10,12-19H2,1-2H3,(H-,35,38,40)/p+1/t23-,24-,25+,30-,33-,37+/m0/s1.
What are the key properties of [4-[[(3R,4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl] N-methyl-N-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]carbamate?
[4-[[(3R,4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl] N-methyl-N-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]carbamate has a molecular weight of 589.71 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl] N-methyl-N-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 88530560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).