(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

C24H35N3O3 — CID 57056745

IUPAC(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
SMILESCN(C)C1CC(N(C)C)[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5
InChIInChI=1S/C24H35N3O3/c1-25(2)16-12-18(26(3)4)24(29)19-11-15-7-8-17(28)21-20(15)23(24,22(16)30-21)9-10-27(19)13-14-5-6-14/h7-8,14,16,18-19,22,28-29H,5-6,9-13H2,1-4H3/t16?,18?,19-,22?,23+,24-/m1/s1
InChIKeyWEABTLKONDTZRN-QBGHXFEMSA-N
MW413.56 g/mol
LogP1.43
Rot. Bonds4

About (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

(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 (PubChem CID 57056745) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57056745
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name(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
SMILESCN(C)C1CC(N(C)C)[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5
InChIInChI=1S/C24H35N3O3/c1-25(2)16-12-18(26(3)4)24(29)19-11-15-7-8-17(28)21-20(15)23(24,22(16)30-21)9-10-27(19)13-14-5-6-14/h7-8,14,16,18-19,22,28-29H,5-6,9-13H2,1-4H3/t16?,18?,19-,22?,23+,24-/m1/s1
InChIKeyWEABTLKONDTZRN-QBGHXFEMSA-N
XLogP1.43
TPSA59.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(4R,4aS,5S,7S,7aR,12bS)-3-(cyclopropylmethyl)-5-methyl-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 70220982
(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
(4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 24782355
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-5-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 70220659
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
(4R,4aR,7aR,12bS)-7-[bis(2-chloroethyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 117072627
(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 44609362
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,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]-2-(4-bromophenyl)-N-methylacetamide
CID 68973108
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-methyl-2-phenylpropanamide
CID 59934133
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxyamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 57290754

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C1CC(N(C)C)[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5.
What is the InChIKey of (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?
The InChIKey is WEABTLKONDTZRN-QBGHXFEMSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-25(2)16-12-18(26(3)4)24(29)19-11-15-7-8-17(28)21-20(15)23(24,22(16)30-21)9-10-27(19)13-14-5-6-14/h7-8,14,16,18-19,22,28-29H,5-6,9-13H2,1-4H3/t16?,18?,19-,22?,23+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 413.56 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57056745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).