N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylbenzamide

C28H32N2O5 — CID 44608241

IUPACN-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5C3(CC[N+]4([O-])CC3CC3)[C@H]2O6)cc1
InChIInChI=1S/C28H32N2O5/c1-16-2-6-18(7-3-16)26(32)29-20-10-11-28(33)22-14-19-8-9-21(31)24-23(19)27(28,25(20)35-24)12-13-30(22,34)15-17-4-5-17/h2-3,6-9,17,20,22,25,31,33H,4-5,10-15H2,1H3,(H,29,32)/t20-,22-,25+,27?,28-,30?/m1/s1
InChIKeyCJRVCLOYCHFDMQ-AHKDYBLYSA-N
MW476.57 g/mol
LogP3.08
Rot. Bonds4

About N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylbenzamide

N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylbenzamide (PubChem CID 44608241) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylbenzamide
PubChem CID44608241
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC NameN-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5C3(CC[N+]4([O-])CC3CC3)[C@H]2O6)cc1
InChIInChI=1S/C28H32N2O5/c1-16-2-6-18(7-3-16)26(32)29-20-10-11-28(33)22-14-19-8-9-21(31)24-23(19)27(28,25(20)35-24)12-13-30(22,34)15-17-4-5-17/h2-3,6-9,17,20,22,25,31,33H,4-5,10-15H2,1H3,(H,29,32)/t20-,22-,25+,27?,28-,30?/m1/s1
InChIKeyCJRVCLOYCHFDMQ-AHKDYBLYSA-N
XLogP3.08
TPSA101.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylbenzamide with MolForge

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Related Compounds

N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylsulfonylbenzamide
CID 44609213
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxymethyl)-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol
CID 87581870
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-(pyridine-4-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate
CID 86580874
(3R,4R,4aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50917268
N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride
CID 44609525
methyl 4-[[(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]carbamoyl]benzoate
CID 24822634
(4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol
CID 58380494
N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-chlorobenzamide;hydrochloride
CID 44609698
methyl (1S,2S,10R,18S)-19-(cyclopropylmethyl)-2,13-dihydroxy-19-oxido-7-oxo-11-oxa-8-aza-19-azoniahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,12,14,16(22)-pentaene-6-carboxylate
CID 44537572
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol bromide
CID 162339441
(3S,4R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 87582337
(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;2,2,2-trifluoroacetate
CID 68806057

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylbenzamide?
The IUPAC name of N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylbenzamide (CID 44608241) is N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylbenzamide?
The canonical SMILES for N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5C3(CC[N+]4([O-])CC3CC3)[C@H]2O6)cc1.
What is the InChIKey of N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylbenzamide?
The InChIKey is CJRVCLOYCHFDMQ-AHKDYBLYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-16-2-6-18(7-3-16)26(32)29-20-10-11-28(33)22-14-19-8-9-21(31)24-23(19)27(28,25(20)35-24)12-13-30(22,34)15-17-4-5-17/h2-3,6-9,17,20,22,25,31,33H,4-5,10-15H2,1H3,(H,29,32)/t20-,22-,25+,27?,28-,30?/m1/s1.
What are the key properties of N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylbenzamide?
N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylbenzamide has a molecular weight of 476.57 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylbenzamide is sourced from PubChem (CID 44608241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).