2-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-(3-methylbut-2-enoxy)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-3,4-dihydro-1H-isoquinoline

C30H39NO3 — CID 129455349

IUPAC2-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-(3-methylbut-2-enoxy)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(C)=CCOc1cc2c(cc1CN1CCc3ccccc3C1)OC(C)(C)[C@H]1CC[C@H](C)O[C@H]21
InChIInChI=1S/C30H39NO3/c1-20(2)13-15-32-27-17-25-28(34-30(4,5)26-11-10-21(3)33-29(25)26)16-24(27)19-31-14-12-22-8-6-7-9-23(22)18-31/h6-9,13,16-17,21,26,29H,10-12,14-15,18-19H2,1-5H3/t21-,26-,29+/m0/s1
InChIKeyIAJDRFRSALFFMP-YRKLHJTHSA-N
MW461.65 g/mol
LogP6.62
Rot. Bonds5

About 2-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-(3-methylbut-2-enoxy)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-3,4-dihydro-1H-isoquinoline

2-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-(3-methylbut-2-enoxy)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 129455349) has the molecular formula C30H39NO3 and a molecular weight of 461.65 g/mol. Its IUPAC name is 2-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-(3-methylbut-2-enoxy)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-(3-methylbut-2-enoxy)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID129455349
Molecular FormulaC30H39NO3
Molecular Weight461.65 g/mol
Exact Mass461.29
IUPAC Name2-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-(3-methylbut-2-enoxy)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(C)=CCOc1cc2c(cc1CN1CCc3ccccc3C1)OC(C)(C)[C@H]1CC[C@H](C)O[C@H]21
InChIInChI=1S/C30H39NO3/c1-20(2)13-15-32-27-17-25-28(34-30(4,5)26-11-10-21(3)33-29(25)26)16-24(27)19-31-14-12-22-8-6-7-9-23(22)18-31/h6-9,13,16-17,21,26,29H,10-12,14-15,18-19H2,1-5H3/t21-,26-,29+/m0/s1
InChIKeyIAJDRFRSALFFMP-YRKLHJTHSA-N
XLogP6.62
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-(3-methylbut-2-enoxy)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

(2S,4aS,10bS)-2,5,5-trimethyl-9-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
CID 110145788
[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenyl]methanol
CID 62018768
2-[(2,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 791234
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one
CID 7292899
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol
CID 71944660
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 765023
2-(2-methylprop-1-enyl)-3,4-dihydro-1H-isoquinoline
CID 165368262
2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45208406
2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol
CID 2838540
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-iodo-6-methoxyphenol
CID 1375755
(2R,4aR,10bR)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide
CID 110145454
methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45236545

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-(3-methylbut-2-enoxy)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-(3-methylbut-2-enoxy)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 129455349) is 2-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-(3-methylbut-2-enoxy)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-(3-methylbut-2-enoxy)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-(3-methylbut-2-enoxy)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-3,4-dihydro-1H-isoquinoline is CC(C)=CCOc1cc2c(cc1CN1CCc3ccccc3C1)OC(C)(C)[C@H]1CC[C@H](C)O[C@H]21.
What is the InChIKey of 2-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-(3-methylbut-2-enoxy)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is IAJDRFRSALFFMP-YRKLHJTHSA-N. The full InChI is InChI=1S/C30H39NO3/c1-20(2)13-15-32-27-17-25-28(34-30(4,5)26-11-10-21(3)33-29(25)26)16-24(27)19-31-14-12-22-8-6-7-9-23(22)18-31/h6-9,13,16-17,21,26,29H,10-12,14-15,18-19H2,1-5H3/t21-,26-,29+/m0/s1.
What are the key properties of 2-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-(3-methylbut-2-enoxy)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-3,4-dihydro-1H-isoquinoline?
2-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-(3-methylbut-2-enoxy)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 461.65 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-(3-methylbut-2-enoxy)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 129455349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).