N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]furan-2-carboxamide

C26H29N3O5 — CID 87937246

IUPACN-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]furan-2-carboxamide
SMILESO=CNc1cc(O)c2c3c1O[C@H]1[C@H](NC(=O)c4ccco4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341
InChIInChI=1S/C26H29N3O5/c30-13-27-18-11-20(31)15-10-19-16-5-6-17(28-25(32)21-2-1-9-33-21)24-26(16,22(15)23(18)34-24)7-8-29(19)12-14-3-4-14/h1-2,9,11,13-14,16-17,19,24,31H,3-8,10,12H2,(H,27,30)(H,28,32)/t16-,17+,19+,24-,26-/m0/s1
InChIKeyZUKBOVHPMBDTEY-TZWKQQFLSA-N
MW463.53 g/mol
LogP2.80
Rot. Bonds6

About N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]furan-2-carboxamide

N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]furan-2-carboxamide (PubChem CID 87937246) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]furan-2-carboxamide
PubChem CID87937246
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC NameN-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]furan-2-carboxamide
SMILESO=CNc1cc(O)c2c3c1O[C@H]1[C@H](NC(=O)c4ccco4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341
InChIInChI=1S/C26H29N3O5/c30-13-27-18-11-20(31)15-10-19-16-5-6-17(28-25(32)21-2-1-9-33-21)24-26(16,22(15)23(18)34-24)7-8-29(19)12-14-3-4-14/h1-2,9,11,13-14,16-17,19,24,31H,3-8,10,12H2,(H,27,30)(H,28,32)/t16-,17+,19+,24-,26-/m0/s1
InChIKeyZUKBOVHPMBDTEY-TZWKQQFLSA-N
XLogP2.80
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]furan-2-carboxamide with MolForge

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Related Compounds

N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide
CID 87937303
(4R,4aR,7R,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-N,11-dihydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 87867428
N-[(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]furan-2-carboxamide;hydrochloride
CID 166630279
(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 70357652
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
N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-8-phenyloctanamide
CID 18393738
(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
(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
N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-8-phenyl-N-(3-phenylpropyl)octanamide
CID 18393703
[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[4-phenylbutyl(6-phenylhexanoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393652
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-11-phenyl-N-propan-2-ylundecanamide
CID 18393780
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-phenylprop-2-ynamide
CID 22884517

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]furan-2-carboxamide?
The IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]furan-2-carboxamide (CID 87937246) is N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]furan-2-carboxamide?
The canonical SMILES for N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]furan-2-carboxamide is O=CNc1cc(O)c2c3c1O[C@H]1[C@H](NC(=O)c4ccco4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341.
What is the InChIKey of N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]furan-2-carboxamide?
The InChIKey is ZUKBOVHPMBDTEY-TZWKQQFLSA-N. The full InChI is InChI=1S/C26H29N3O5/c30-13-27-18-11-20(31)15-10-19-16-5-6-17(28-25(32)21-2-1-9-33-21)24-26(16,22(15)23(18)34-24)7-8-29(19)12-14-3-4-14/h1-2,9,11,13-14,16-17,19,24,31H,3-8,10,12H2,(H,27,30)(H,28,32)/t16-,17+,19+,24-,26-/m0/s1.
What are the key properties of N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]furan-2-carboxamide?
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]furan-2-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]furan-2-carboxamide is sourced from PubChem (CID 87937246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).