[(3aS,9bS)-2-(1-ethylpiperidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

C19H28N2O2 — CID 72915023

IUPAC[(3aS,9bS)-2-(1-ethylpiperidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESCCN1CCC(N2C[C@@H]3c4ccccc4OC[C@]3(CO)C2)CC1
InChIInChI=1S/C19H28N2O2/c1-2-20-9-7-15(8-10-20)21-11-17-16-5-3-4-6-18(16)23-14-19(17,12-21)13-22/h3-6,15,17,22H,2,7-14H2,1H3/t17-,19-/m1/s1
InChIKeySKNBMRSFEYNNQX-IEBWSBKVSA-N
MW316.44 g/mol
LogP1.94
Rot. Bonds3

About [(3aS,9bS)-2-(1-ethylpiperidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

[(3aS,9bS)-2-(1-ethylpiperidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 72915023) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is [(3aS,9bS)-2-(1-ethylpiperidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,9bS)-2-(1-ethylpiperidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
PubChem CID72915023
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name[(3aS,9bS)-2-(1-ethylpiperidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESCCN1CCC(N2C[C@@H]3c4ccccc4OC[C@]3(CO)C2)CC1
InChIInChI=1S/C19H28N2O2/c1-2-20-9-7-15(8-10-20)21-11-17-16-5-3-4-6-18(16)23-14-19(17,12-21)13-22/h3-6,15,17,22H,2,7-14H2,1H3/t17-,19-/m1/s1
InChIKeySKNBMRSFEYNNQX-IEBWSBKVSA-N
XLogP1.94
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aS*,9bS*)-7-methoxy-2-(2-morpholin-4-yl-2-oxoethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol
CID 72850664
[(3aS*,9bS*)-7-methoxy-2-(2-methoxyethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol
CID 72894642
9-methoxy-2-propyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
CID 19694470
[(3aS*,9bS*)-2-[3-fluoro-5-(trifluoromethyl)benzyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol
CID 72850321
[(3aS,9bS)-2-[(2-fluorophenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72850572
[(3aS*,9bS*)-2-(5-fluoro-2-methoxybenzyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol
CID 72887296
[(3aS*,9bS*)-2-[4-(trifluoromethyl)benzyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol
CID 72899667
[(3aS*,9bS*)-2-[2-(4-fluorophenoxy)ethyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol
CID 72904485
[(3aS*,9bS*)-2-(2,3-difluorobenzyl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol
CID 72919745
[(3aS,9bS)-2-[2-(3-fluorophenyl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72927969
[(3aS*,9bS*)-2-[4-(trifluoromethoxy)benzyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol
CID 72930702
[(3aS*,9bS*)-7-methoxy-2-(4,4,4-trifluorobutyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol
CID 72934356

Frequently Asked Questions

What is the IUPAC name of [(3aS,9bS)-2-(1-ethylpiperidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,9bS)-2-(1-ethylpiperidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (CID 72915023) is [(3aS,9bS)-2-(1-ethylpiperidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,9bS)-2-(1-ethylpiperidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,9bS)-2-(1-ethylpiperidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is CCN1CCC(N2C[C@@H]3c4ccccc4OC[C@]3(CO)C2)CC1.
What is the InChIKey of [(3aS,9bS)-2-(1-ethylpiperidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is SKNBMRSFEYNNQX-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-2-20-9-7-15(8-10-20)21-11-17-16-5-3-4-6-18(16)23-14-19(17,12-21)13-22/h3-6,15,17,22H,2,7-14H2,1H3/t17-,19-/m1/s1.
What are the key properties of [(3aS,9bS)-2-(1-ethylpiperidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,9bS)-2-(1-ethylpiperidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 316.44 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bS)-2-(1-ethylpiperidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 72915023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).