(6R)-6-[4-(difluoromethoxy)-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,3,6,7,8,9-hexahydrofuro[3,4-c]quinolin-4-amine

C25H29F2N3O3 — CID 177205608

IUPAC(6R)-6-[4-(difluoromethoxy)-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,3,6,7,8,9-hexahydrofuro[3,4-c]quinolin-4-amine
SMILESCc1cc(OC(F)F)ccc1[C@H]1C=CCCN1C=O.Nc1nc2c(c3c1COC3)CCCC2
InChIInChI=1S/C14H15F2NO2.C11H14N2O/c1-10-8-11(19-14(15)16)5-6-12(10)13-4-2-3-7-17(13)9-18;12-11-9-6-14-5-8(9)7-3-1-2-4-10(7)13-11/h2,4-6,8-9,13-14H,3,7H2,1H3;1-6H2,(H2,12,13)/t13-;/m1./s1
InChIKeyQPSORPDMLGQRLO-BTQNPOSSSA-N
MW457.52 g/mol
LogP4.63
Rot. Bonds4

About (6R)-6-[4-(difluoromethoxy)-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,3,6,7,8,9-hexahydrofuro[3,4-c]quinolin-4-amine

(6R)-6-[4-(difluoromethoxy)-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,3,6,7,8,9-hexahydrofuro[3,4-c]quinolin-4-amine (PubChem CID 177205608) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is (6R)-6-[4-(difluoromethoxy)-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,3,6,7,8,9-hexahydrofuro[3,4-c]quinolin-4-amine.

Molecular Properties

Compound Name(6R)-6-[4-(difluoromethoxy)-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,3,6,7,8,9-hexahydrofuro[3,4-c]quinolin-4-amine
PubChem CID177205608
Molecular FormulaC25H29F2N3O3
Molecular Weight457.52 g/mol
Exact Mass457.22
IUPAC Name(6R)-6-[4-(difluoromethoxy)-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,3,6,7,8,9-hexahydrofuro[3,4-c]quinolin-4-amine
SMILESCc1cc(OC(F)F)ccc1[C@H]1C=CCCN1C=O.Nc1nc2c(c3c1COC3)CCCC2
InChIInChI=1S/C14H15F2NO2.C11H14N2O/c1-10-8-11(19-14(15)16)5-6-12(10)13-4-2-3-7-17(13)9-18;12-11-9-6-14-5-8(9)7-3-1-2-4-10(7)13-11/h2,4-6,8-9,13-14H,3,7H2,1H3;1-6H2,(H2,12,13)/t13-;/m1./s1
InChIKeyQPSORPDMLGQRLO-BTQNPOSSSA-N
XLogP4.63
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[4-(difluoromethoxy)-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,3,6,7,8,9-hexahydrofuro[3,4-c]quinolin-4-amine?
The IUPAC name of (6R)-6-[4-(difluoromethoxy)-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,3,6,7,8,9-hexahydrofuro[3,4-c]quinolin-4-amine (CID 177205608) is (6R)-6-[4-(difluoromethoxy)-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,3,6,7,8,9-hexahydrofuro[3,4-c]quinolin-4-amine.
What is the SMILES notation for (6R)-6-[4-(difluoromethoxy)-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,3,6,7,8,9-hexahydrofuro[3,4-c]quinolin-4-amine?
The canonical SMILES for (6R)-6-[4-(difluoromethoxy)-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,3,6,7,8,9-hexahydrofuro[3,4-c]quinolin-4-amine is Cc1cc(OC(F)F)ccc1[C@H]1C=CCCN1C=O.Nc1nc2c(c3c1COC3)CCCC2.
What is the InChIKey of (6R)-6-[4-(difluoromethoxy)-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,3,6,7,8,9-hexahydrofuro[3,4-c]quinolin-4-amine?
The InChIKey is QPSORPDMLGQRLO-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H15F2NO2.C11H14N2O/c1-10-8-11(19-14(15)16)5-6-12(10)13-4-2-3-7-17(13)9-18;12-11-9-6-14-5-8(9)7-3-1-2-4-10(7)13-11/h2,4-6,8-9,13-14H,3,7H2,1H3;1-6H2,(H2,12,13)/t13-;/m1./s1.
What are the key properties of (6R)-6-[4-(difluoromethoxy)-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,3,6,7,8,9-hexahydrofuro[3,4-c]quinolin-4-amine?
(6R)-6-[4-(difluoromethoxy)-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,3,6,7,8,9-hexahydrofuro[3,4-c]quinolin-4-amine has a molecular weight of 457.52 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[4-(difluoromethoxy)-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,3,6,7,8,9-hexahydrofuro[3,4-c]quinolin-4-amine is sourced from PubChem (CID 177205608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).