N-[(4R,4aR,7S,7aR,12bS)-10,11-dihydroxy-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dimethoxybenzamide

C25H27N2O7- — CID 87258849

IUPACN-[(4R,4aR,7S,7aR,12bS)-10,11-dihydroxy-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2CC[C@H]3[C@H]4Cc5c(O)c(O)cc6c5[C@@]3(CCN4[O-])[C@H]2O6)cc1OC
InChIInChI=1S/C25H27N2O7/c1-32-18-6-3-12(9-19(18)33-2)24(30)26-15-5-4-14-16-10-13-21-20(11-17(28)22(13)29)34-23(15)25(14,21)7-8-27(16)31/h3,6,9,11,14-16,23,28-29H,4-5,7-8,10H2,1-2H3,(H,26,30)/q-1/t14-,15-,16+,23-,25-/m0/s1
InChIKeyDNELQZWHLHUXKE-PKRQQIIYSA-N
MW467.50 g/mol
LogP2.45
Rot. Bonds4

About N-[(4R,4aR,7S,7aR,12bS)-10,11-dihydroxy-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dimethoxybenzamide

N-[(4R,4aR,7S,7aR,12bS)-10,11-dihydroxy-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dimethoxybenzamide (PubChem CID 87258849) has the molecular formula C25H27N2O7- and a molecular weight of 467.50 g/mol. Its IUPAC name is N-[(4R,4aR,7S,7aR,12bS)-10,11-dihydroxy-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(4R,4aR,7S,7aR,12bS)-10,11-dihydroxy-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dimethoxybenzamide
PubChem CID87258849
Molecular FormulaC25H27N2O7-
Molecular Weight467.50 g/mol
Exact Mass467.18
IUPAC NameN-[(4R,4aR,7S,7aR,12bS)-10,11-dihydroxy-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2CC[C@H]3[C@H]4Cc5c(O)c(O)cc6c5[C@@]3(CCN4[O-])[C@H]2O6)cc1OC
InChIInChI=1S/C25H27N2O7/c1-32-18-6-3-12(9-19(18)33-2)24(30)26-15-5-4-14-16-10-13-21-20(11-17(28)22(13)29)34-23(15)25(14,21)7-8-27(16)31/h3,6,9,11,14-16,23,28-29H,4-5,7-8,10H2,1-2H3,(H,26,30)/q-1/t14-,15-,16+,23-,25-/m0/s1
InChIKeyDNELQZWHLHUXKE-PKRQQIIYSA-N
XLogP2.45
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze N-[(4R,4aR,7S,7aR,12bS)-10,11-dihydroxy-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dimethoxybenzamide with MolForge

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Related Compounds

(2R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid
CID 69272255
(2S,3R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxybutanoic acid;dihydrochloride
CID 69122049
(2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride
CID 69122337
tert-butyl (2S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-amino-4-oxobutanoate
CID 69122980
(2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanethioic S-acid
CID 87704983
3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid
CID 69122528
(2S)-2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylpentanoic acid
CID 69122262
(7-acetamido-3,11-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) acetate
CID 123544213
4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride
CID 69122966
3,4-dimethoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 110737599
(2S)-2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioic acid;dihydrochloride
CID 69122409
3,4-dimethoxy-N-(4-methylpiperidin-3-yl)benzamide
CID 63326349

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-10,11-dihydroxy-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-10,11-dihydroxy-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dimethoxybenzamide (CID 87258849) is N-[(4R,4aR,7S,7aR,12bS)-10,11-dihydroxy-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(4R,4aR,7S,7aR,12bS)-10,11-dihydroxy-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(4R,4aR,7S,7aR,12bS)-10,11-dihydroxy-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N[C@H]2CC[C@H]3[C@H]4Cc5c(O)c(O)cc6c5[C@@]3(CCN4[O-])[C@H]2O6)cc1OC.
What is the InChIKey of N-[(4R,4aR,7S,7aR,12bS)-10,11-dihydroxy-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dimethoxybenzamide?
The InChIKey is DNELQZWHLHUXKE-PKRQQIIYSA-N. The full InChI is InChI=1S/C25H27N2O7/c1-32-18-6-3-12(9-19(18)33-2)24(30)26-15-5-4-14-16-10-13-21-20(11-17(28)22(13)29)34-23(15)25(14,21)7-8-27(16)31/h3,6,9,11,14-16,23,28-29H,4-5,7-8,10H2,1-2H3,(H,26,30)/q-1/t14-,15-,16+,23-,25-/m0/s1.
What are the key properties of N-[(4R,4aR,7S,7aR,12bS)-10,11-dihydroxy-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dimethoxybenzamide?
N-[(4R,4aR,7S,7aR,12bS)-10,11-dihydroxy-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dimethoxybenzamide has a molecular weight of 467.50 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7S,7aR,12bS)-10,11-dihydroxy-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 87258849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).