(4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide

C28H40N2O4 — CID 155462729

IUPAC(4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
SMILESCOC1[C@@H]([C@](C)(O)C(C)(C)C)CC2[C@H]3Cc4ccc(C(N)=O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C28H40N2O4/c1-26(2,3)27(4,32)19-13-18-20-12-16-8-9-17(25(29)31)22-21(16)28(18,24(34-22)23(19)33-5)10-11-30(20)14-15-6-7-15/h8-9,15,18-20,23-24,32H,6-7,10-14H2,1-5H3,(H2,29,31)/t18?,19-,20+,23?,24-,27-,28-/m0/s1
InChIKeyUHYJEDKOJTXCIN-OVQDTTEISA-N
MW468.64 g/mol
LogP3.27
Rot. Bonds5

About (4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide

(4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (PubChem CID 155462729) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is (4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide.

Molecular Properties

Compound Name(4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
PubChem CID155462729
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Name(4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
SMILESCOC1[C@@H]([C@](C)(O)C(C)(C)C)CC2[C@H]3Cc4ccc(C(N)=O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C28H40N2O4/c1-26(2,3)27(4,32)19-13-18-20-12-16-8-9-17(25(29)31)22-21(16)28(18,24(34-22)23(19)33-5)10-11-30(20)14-15-6-7-15/h8-9,15,18-20,23-24,32H,6-7,10-14H2,1-5H3,(H2,29,31)/t18?,19-,20+,23?,24-,27-,28-/m0/s1
InChIKeyUHYJEDKOJTXCIN-OVQDTTEISA-N
XLogP3.27
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide with MolForge

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Related Compounds

(4R,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a-propyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 129151198
(1S,2S,6R,14R,16R,17S)-5-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,14.012,21]henicosa-8(21),9,11-triene-11-carboxamide
CID 168763264
(4S,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 70809140
(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10382698
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-6,6-dimethyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 137467268
[(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane
CID 143836113
(1S,5R,15R,16S,17S,19S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-oxa-4-azahexacyclo[11.6.1.01,15.05,19.07,20.08,11]icosa-7(20),8(11),12-triene-12,16-diol
CID 86711659
chloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate
CID 145271311
(1S,5R,13R,15S,17R)-17-ethyl-15-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide
CID 130291426
(2S)-2-[(4R,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 166672894
(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide
CID 90452749
7-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 89027289

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
The IUPAC name of (4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (CID 155462729) is (4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide.
What is the SMILES notation for (4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
The canonical SMILES for (4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is COC1[C@@H]([C@](C)(O)C(C)(C)C)CC2[C@H]3Cc4ccc(C(N)=O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of (4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
The InChIKey is UHYJEDKOJTXCIN-OVQDTTEISA-N. The full InChI is InChI=1S/C28H40N2O4/c1-26(2,3)27(4,32)19-13-18-20-12-16-8-9-17(25(29)31)22-21(16)28(18,24(34-22)23(19)33-5)10-11-30(20)14-15-6-7-15/h8-9,15,18-20,23-24,32H,6-7,10-14H2,1-5H3,(H2,29,31)/t18?,19-,20+,23?,24-,27-,28-/m0/s1.
What are the key properties of (4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
(4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide has a molecular weight of 468.64 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is sourced from PubChem (CID 155462729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).