N-[(4S,4aS,5S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide

C32H36N2O4 — CID 59934004

IUPACN-[(4S,4aS,5S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
SMILESCc1ccc(C#CC(=O)N(C)[C@H]2CC[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@@H](C5)[C@]24O)cc1C
InChIInChI=1S/C32H36N2O4/c1-19-4-5-21(16-20(19)2)8-13-28(36)33(3)25-11-12-27-31-14-15-34(18-22-6-7-22)26(32(25,31)37)17-23-9-10-24(35)30(38-27)29(23)31/h4-5,9-10,16,22,25-27,35,37H,6-7,11-12,14-15,17-18H2,1-3H3/t25-,26-,27-,31+,32+/m0/s1
InChIKeyNFUQLYNJJKTNHM-BYHOOCGYSA-N
MW512.65 g/mol
LogP3.45
Rot. Bonds3

About N-[(4S,4aS,5S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide

N-[(4S,4aS,5S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide (PubChem CID 59934004) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is N-[(4S,4aS,5S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide.

Molecular Properties

Compound NameN-[(4S,4aS,5S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
PubChem CID59934004
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC NameN-[(4S,4aS,5S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
SMILESCc1ccc(C#CC(=O)N(C)[C@H]2CC[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@@H](C5)[C@]24O)cc1C
InChIInChI=1S/C32H36N2O4/c1-19-4-5-21(16-20(19)2)8-13-28(36)33(3)25-11-12-27-31-14-15-34(18-22-6-7-22)26(32(25,31)37)17-23-9-10-24(35)30(38-27)29(23)31/h4-5,9-10,16,22,25-27,35,37H,6-7,11-12,14-15,17-18H2,1-3H3/t25-,26-,27-,31+,32+/m0/s1
InChIKeyNFUQLYNJJKTNHM-BYHOOCGYSA-N
XLogP3.45
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4S,4aS,5S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide with MolForge

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Related Compounds

N-[(4R,4aS,5R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
CID 91377428
N-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide
CID 59934075
N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide
CID 70222037
N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 70222143
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-[4-(fluoromethyl)phenyl]-N-methylprop-2-ynamide
CID 90391863
N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-5-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide
CID 70221297
N-[(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]-3-(3-methoxyphenyl)-N-methylprop-2-ynamide
CID 91425936
N-[(1S,5R)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-14-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 91526412
(4R,4aR,12bS)-3-(cyclopropylmethyl)-5,7-bis(dimethylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 57056745
(4aR,7aR,12bS)-5-amino-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10269653
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(3,4-dimethylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 58615138
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-6-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 67949182

Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aS,5S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide?
The IUPAC name of N-[(4S,4aS,5S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide (CID 59934004) is N-[(4S,4aS,5S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide.
What is the SMILES notation for N-[(4S,4aS,5S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide?
The canonical SMILES for N-[(4S,4aS,5S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide is Cc1ccc(C#CC(=O)N(C)[C@H]2CC[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@@H](C5)[C@]24O)cc1C.
What is the InChIKey of N-[(4S,4aS,5S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide?
The InChIKey is NFUQLYNJJKTNHM-BYHOOCGYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-19-4-5-21(16-20(19)2)8-13-28(36)33(3)25-11-12-27-31-14-15-34(18-22-6-7-22)26(32(25,31)37)17-23-9-10-24(35)30(38-27)29(23)31/h4-5,9-10,16,22,25-27,35,37H,6-7,11-12,14-15,17-18H2,1-3H3/t25-,26-,27-,31+,32+/m0/s1.
What are the key properties of N-[(4S,4aS,5S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide?
N-[(4S,4aS,5S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide has a molecular weight of 512.65 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,4aS,5S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide is sourced from PubChem (CID 59934004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).