[(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[3-oxo-3-(piperidin-1-ylamino)propyl]carbamate

C27H36N4O5 — CID 71666745

IUPAC[(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[3-oxo-3-(piperidin-1-ylamino)propyl]carbamate
SMILESCN(CCC(=O)NN1CCCCC1)C(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4C(C2)N(C)CC[C@@]341
InChIInChI=1S/C27H36N4O5/c1-29-15-11-27-18-7-8-20(32)25(27)36-24-21(9-6-17(23(24)27)16-19(18)29)35-26(34)30(2)14-10-22(33)28-31-12-4-3-5-13-31/h6-9,18-20,25,32H,3-5,10-16H2,1-2H3,(H,28,33)/t18?,19?,20-,25-,27-/m0/s1
InChIKeyMMZJMXIDOYEUNH-JBENVTRGSA-N
MW496.61 g/mol
LogP1.83
Rot. Bonds5

About [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[3-oxo-3-(piperidin-1-ylamino)propyl]carbamate

[(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[3-oxo-3-(piperidin-1-ylamino)propyl]carbamate (PubChem CID 71666745) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[3-oxo-3-(piperidin-1-ylamino)propyl]carbamate.

Molecular Properties

Compound Name[(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[3-oxo-3-(piperidin-1-ylamino)propyl]carbamate
PubChem CID71666745
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Name[(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[3-oxo-3-(piperidin-1-ylamino)propyl]carbamate
SMILESCN(CCC(=O)NN1CCCCC1)C(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4C(C2)N(C)CC[C@@]341
InChIInChI=1S/C27H36N4O5/c1-29-15-11-27-18-7-8-20(32)25(27)36-24-21(9-6-17(23(24)27)16-19(18)29)35-26(34)30(2)14-10-22(33)28-31-12-4-3-5-13-31/h6-9,18-20,25,32H,3-5,10-16H2,1-2H3,(H,28,33)/t18?,19?,20-,25-,27-/m0/s1
InChIKeyMMZJMXIDOYEUNH-JBENVTRGSA-N
XLogP1.83
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[3-oxo-3-(piperidin-1-ylamino)propyl]carbamate with MolForge

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Related Compounds

[(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[1-(azepan-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 71667323
[(4R,7S,12bS)-7-hydroxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 118245125
[(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-(morpholin-4-ylamino)-2-oxoethyl]carbamate;dihydrochloride
CID 71667026
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-fluorophosphinic acid
CID 54131306
[(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2R)-2-[(4-methylpiperazin-1-yl)carbamoyl]pyrrolidine-1-carboxylate;trihydrochloride
CID 71666890
4-O-tert-butyl 1-O-(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) butanedioate
CID 75297863
(4R,4aR,7S,7aR,12bS)-9-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 150365956
(4S,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 90685762
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trichloroacetate
CID 175059541
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trifluoroacetate
CID 162536701
(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) N-[5-[(2-aminoacetyl)amino]-8-(diaminomethylideneamino)-4-oxooctyl]-N-methylcarbamate
CID 159933483
(7S,7aR)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 24840157

Frequently Asked Questions

What is the IUPAC name of [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[3-oxo-3-(piperidin-1-ylamino)propyl]carbamate?
The IUPAC name of [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[3-oxo-3-(piperidin-1-ylamino)propyl]carbamate (CID 71666745) is [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[3-oxo-3-(piperidin-1-ylamino)propyl]carbamate.
What is the SMILES notation for [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[3-oxo-3-(piperidin-1-ylamino)propyl]carbamate?
The canonical SMILES for [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[3-oxo-3-(piperidin-1-ylamino)propyl]carbamate is CN(CCC(=O)NN1CCCCC1)C(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4C(C2)N(C)CC[C@@]341.
What is the InChIKey of [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[3-oxo-3-(piperidin-1-ylamino)propyl]carbamate?
The InChIKey is MMZJMXIDOYEUNH-JBENVTRGSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-29-15-11-27-18-7-8-20(32)25(27)36-24-21(9-6-17(23(24)27)16-19(18)29)35-26(34)30(2)14-10-22(33)28-31-12-4-3-5-13-31/h6-9,18-20,25,32H,3-5,10-16H2,1-2H3,(H,28,33)/t18?,19?,20-,25-,27-/m0/s1.
What are the key properties of [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[3-oxo-3-(piperidin-1-ylamino)propyl]carbamate?
[(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[3-oxo-3-(piperidin-1-ylamino)propyl]carbamate has a molecular weight of 496.61 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[3-oxo-3-(piperidin-1-ylamino)propyl]carbamate is sourced from PubChem (CID 71666745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).