N-[(4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-[(1-hydroxycyclopropyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide

C29H34N2O6 — CID 155152246

IUPACN-[(4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-[(1-hydroxycyclopropyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide
SMILESCN(C(=O)C1CC1c1ccoc1)[C@@H]1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3CC2(O)CC2)[C@H]1O5
InChIInChI=1S/C29H34N2O6/c1-30(26(33)19-13-18(19)17-5-11-36-14-17)20-4-6-29(35)22-12-16-2-3-21(32)24-23(16)28(29,25(20)37-24)9-10-31(22)15-27(34)7-8-27/h2-3,5,11,14,18-20,22,25,32,34-35H,4,6-10,12-13,15H2,1H3/t18?,19?,20-,22?,25+,28+,29-/m1/s1
InChIKeyXPFACSSBPBQFNU-AMADAJAMSA-N
MW506.60 g/mol
LogP2.29
Rot. Bonds5

About N-[(4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-[(1-hydroxycyclopropyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide

N-[(4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-[(1-hydroxycyclopropyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide (PubChem CID 155152246) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[(4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-[(1-hydroxycyclopropyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-[(1-hydroxycyclopropyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide
PubChem CID155152246
Molecular FormulaC29H34N2O6
Molecular Weight506.60 g/mol
Exact Mass506.24
IUPAC NameN-[(4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-[(1-hydroxycyclopropyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide
SMILESCN(C(=O)C1CC1c1ccoc1)[C@@H]1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3CC2(O)CC2)[C@H]1O5
InChIInChI=1S/C29H34N2O6/c1-30(26(33)19-13-18(19)17-5-11-36-14-17)20-4-6-29(35)22-12-16-2-3-21(32)24-23(16)28(29,25(20)37-24)9-10-31(22)15-27(34)7-8-27/h2-3,5,11,14,18-20,22,25,32,34-35H,4,6-10,12-13,15H2,1H3/t18?,19?,20-,22?,25+,28+,29-/m1/s1
InChIKeyXPFACSSBPBQFNU-AMADAJAMSA-N
XLogP2.29
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-[(1-hydroxycyclopropyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide
CID 155172165
(E)-N-[(4R,4aR,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]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 124671146
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide;hydrochloride
CID 71517369
(Z)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 70220375
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 69023702
N-[(4R,4aS,7R,7aR,12bS)-3-butyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 91436155
methyl (E)-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]-methylamino]-4-oxobut-2-enoate
CID 12072790
methyl 4-[[(4R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methylamino]-4-oxobut-2-enoate
CID 91306202
N-[(4S,4aS,7S,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]-N-methylbenzamide
CID 59933949
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]-3-(furan-2-yl)-N-methylpropanamide
CID 177375089
N-[(4R,4aS,7S,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]-N-methylhexanamide
CID 90743941
(E)-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]-N-methyl-3-phenylprop-2-enamide
CID 12072792

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-[(1-hydroxycyclopropyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[(4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-[(1-hydroxycyclopropyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide (CID 155152246) is N-[(4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-[(1-hydroxycyclopropyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-[(1-hydroxycyclopropyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-[(1-hydroxycyclopropyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide is CN(C(=O)C1CC1c1ccoc1)[C@@H]1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3CC2(O)CC2)[C@H]1O5.
What is the InChIKey of N-[(4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-[(1-hydroxycyclopropyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide?
The InChIKey is XPFACSSBPBQFNU-AMADAJAMSA-N. The full InChI is InChI=1S/C29H34N2O6/c1-30(26(33)19-13-18(19)17-5-11-36-14-17)20-4-6-29(35)22-12-16-2-3-21(32)24-23(16)28(29,25(20)37-24)9-10-31(22)15-27(34)7-8-27/h2-3,5,11,14,18-20,22,25,32,34-35H,4,6-10,12-13,15H2,1H3/t18?,19?,20-,22?,25+,28+,29-/m1/s1.
What are the key properties of N-[(4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-[(1-hydroxycyclopropyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide?
N-[(4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-[(1-hydroxycyclopropyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-[(1-hydroxycyclopropyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 155152246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).