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

C28H38N4O4 — CID 71668204

IUPAC[(7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[(2S)-2-methyl-4-oxo-4-(piperidin-1-ylamino)butyl]carbamate
SMILESC[C@H](CNC(=O)Oc1ccc2c3c1O[C@H]1CC=CC4C(C2)N(C)CC[C@@]341)CC(=O)NN1CCCCC1
InChIInChI=1S/C28H38N4O4/c1-18(15-24(33)30-32-12-4-3-5-13-32)17-29-27(34)35-22-10-9-19-16-21-20-7-6-8-23-28(20,11-14-31(21)2)25(19)26(22)36-23/h6-7,9-10,18,20-21,23H,3-5,8,11-17H2,1-2H3,(H,29,34)(H,30,33)/t18-,20?,21?,23-,28+/m0/s1
InChIKeyAUPNBBCBXNHIOF-IOICSNARSA-N
MW494.64 g/mol
LogP3.15
Rot. Bonds6

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

[(7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[(2S)-2-methyl-4-oxo-4-(piperidin-1-ylamino)butyl]carbamate (PubChem CID 71668204) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is [(7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[(2S)-2-methyl-4-oxo-4-(piperidin-1-ylamino)butyl]carbamate.

Molecular Properties

Compound Name[(7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[(2S)-2-methyl-4-oxo-4-(piperidin-1-ylamino)butyl]carbamate
PubChem CID71668204
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Name[(7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[(2S)-2-methyl-4-oxo-4-(piperidin-1-ylamino)butyl]carbamate
SMILESC[C@H](CNC(=O)Oc1ccc2c3c1O[C@H]1CC=CC4C(C2)N(C)CC[C@@]341)CC(=O)NN1CCCCC1
InChIInChI=1S/C28H38N4O4/c1-18(15-24(33)30-32-12-4-3-5-13-32)17-29-27(34)35-22-10-9-19-16-21-20-7-6-8-23-28(20,11-14-31(21)2)25(19)26(22)36-23/h6-7,9-10,18,20-21,23H,3-5,8,11-17H2,1-2H3,(H,29,34)(H,30,33)/t18-,20?,21?,23-,28+/m0/s1
InChIKeyAUPNBBCBXNHIOF-IOICSNARSA-N
XLogP3.15
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[(2S)-2-methyl-4-oxo-4-(piperidin-1-ylamino)butyl]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
[(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
[(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,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid
CID 131884488
ethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate
CID 20638310
(3-methyl-9-propanoyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) propanoate
CID 622761
[(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
ethyl 3-[[(4R,4aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate
CID 56997467
[(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
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 150358671
[(4R,7S,12bS)-9-acetyloxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 118245121
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

Frequently Asked Questions

What is the IUPAC name of [(7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[(2S)-2-methyl-4-oxo-4-(piperidin-1-ylamino)butyl]carbamate?
The IUPAC name of [(7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[(2S)-2-methyl-4-oxo-4-(piperidin-1-ylamino)butyl]carbamate (CID 71668204) is [(7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[(2S)-2-methyl-4-oxo-4-(piperidin-1-ylamino)butyl]carbamate.
What is the SMILES notation for [(7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[(2S)-2-methyl-4-oxo-4-(piperidin-1-ylamino)butyl]carbamate?
The canonical SMILES for [(7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[(2S)-2-methyl-4-oxo-4-(piperidin-1-ylamino)butyl]carbamate is C[C@H](CNC(=O)Oc1ccc2c3c1O[C@H]1CC=CC4C(C2)N(C)CC[C@@]341)CC(=O)NN1CCCCC1.
What is the InChIKey of [(7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[(2S)-2-methyl-4-oxo-4-(piperidin-1-ylamino)butyl]carbamate?
The InChIKey is AUPNBBCBXNHIOF-IOICSNARSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-18(15-24(33)30-32-12-4-3-5-13-32)17-29-27(34)35-22-10-9-19-16-21-20-7-6-8-23-28(20,11-14-31(21)2)25(19)26(22)36-23/h6-7,9-10,18,20-21,23H,3-5,8,11-17H2,1-2H3,(H,29,34)(H,30,33)/t18-,20?,21?,23-,28+/m0/s1.
What are the key properties of [(7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[(2S)-2-methyl-4-oxo-4-(piperidin-1-ylamino)butyl]carbamate?
[(7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[(2S)-2-methyl-4-oxo-4-(piperidin-1-ylamino)butyl]carbamate has a molecular weight of 494.64 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[(2S)-2-methyl-4-oxo-4-(piperidin-1-ylamino)butyl]carbamate is sourced from PubChem (CID 71668204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).