(4aS,9aR)-2-(cyclopropylmethyl)-4a-(5-phenylpentyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol

C26H33NO2 — CID 118731427

IUPAC(4aS,9aR)-2-(cyclopropylmethyl)-4a-(5-phenylpentyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol
SMILESOc1ccc2c(c1)[C@]1(CCCCCc3ccccc3)CCN(CC3CC3)C[C@@H]1O2
InChIInChI=1S/C26H33NO2/c28-22-12-13-24-23(17-22)26(14-6-2-5-9-20-7-3-1-4-8-20)15-16-27(18-21-10-11-21)19-25(26)29-24/h1,3-4,7-8,12-13,17,21,25,28H,2,5-6,9-11,14-16,18-19H2/t25-,26-/m0/s1
InChIKeyXQXRLEVMBWPGQK-UIOOFZCWSA-N
MW391.56 g/mol
LogP5.31
Rot. Bonds8

About (4aS,9aR)-2-(cyclopropylmethyl)-4a-(5-phenylpentyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol

(4aS,9aR)-2-(cyclopropylmethyl)-4a-(5-phenylpentyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol (PubChem CID 118731427) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is (4aS,9aR)-2-(cyclopropylmethyl)-4a-(5-phenylpentyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol.

Molecular Properties

Compound Name(4aS,9aR)-2-(cyclopropylmethyl)-4a-(5-phenylpentyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol
PubChem CID118731427
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name(4aS,9aR)-2-(cyclopropylmethyl)-4a-(5-phenylpentyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol
SMILESOc1ccc2c(c1)[C@]1(CCCCCc3ccccc3)CCN(CC3CC3)C[C@@H]1O2
InChIInChI=1S/C26H33NO2/c28-22-12-13-24-23(17-22)26(14-6-2-5-9-20-7-3-1-4-8-20)15-16-27(18-21-10-11-21)19-25(26)29-24/h1,3-4,7-8,12-13,17,21,25,28H,2,5-6,9-11,14-16,18-19H2/t25-,26-/m0/s1
InChIKeyXQXRLEVMBWPGQK-UIOOFZCWSA-N
XLogP5.31
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4aR,9aS)-4a-ethyl-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol
CID 14570184
N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide
CID 70337399
(4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine
CID 14570204
(4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol
CID 46230439
[3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728754
N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8-methoxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-6-phenylhexanamide
CID 22441226
N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide
CID 70338300
N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-3-phenylpropanamide
CID 158316968
benzyl N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate
CID 70340100
N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
CID 23211816
1-(oxolan-3-ylmethyl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 56879985
(4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol
CID 70510265

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-2-(cyclopropylmethyl)-4a-(5-phenylpentyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol?
The IUPAC name of (4aS,9aR)-2-(cyclopropylmethyl)-4a-(5-phenylpentyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol (CID 118731427) is (4aS,9aR)-2-(cyclopropylmethyl)-4a-(5-phenylpentyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol.
What is the SMILES notation for (4aS,9aR)-2-(cyclopropylmethyl)-4a-(5-phenylpentyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol?
The canonical SMILES for (4aS,9aR)-2-(cyclopropylmethyl)-4a-(5-phenylpentyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol is Oc1ccc2c(c1)[C@]1(CCCCCc3ccccc3)CCN(CC3CC3)C[C@@H]1O2.
What is the InChIKey of (4aS,9aR)-2-(cyclopropylmethyl)-4a-(5-phenylpentyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol?
The InChIKey is XQXRLEVMBWPGQK-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H33NO2/c28-22-12-13-24-23(17-22)26(14-6-2-5-9-20-7-3-1-4-8-20)15-16-27(18-21-10-11-21)19-25(26)29-24/h1,3-4,7-8,12-13,17,21,25,28H,2,5-6,9-11,14-16,18-19H2/t25-,26-/m0/s1.
What are the key properties of (4aS,9aR)-2-(cyclopropylmethyl)-4a-(5-phenylpentyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol?
(4aS,9aR)-2-(cyclopropylmethyl)-4a-(5-phenylpentyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol has a molecular weight of 391.56 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-2-(cyclopropylmethyl)-4a-(5-phenylpentyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol is sourced from PubChem (CID 118731427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).