(4aS,5R,10bS)-9-tert-butyl-5-pyridin-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C21H26N2O — CID 11738796

IUPAC(4aS,5R,10bS)-9-tert-butyl-5-pyridin-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cccnc1)N2
InChIInChI=1S/C21H26N2O/c1-21(2,3)15-8-9-18-17(12-15)20-16(7-5-11-24-20)19(23-18)14-6-4-10-22-13-14/h4,6,8-10,12-13,16,19-20,23H,5,7,11H2,1-3H3/t16-,19-,20-/m0/s1
InChIKeyCNNUJDZNNSAQIY-VDGAXYAQSA-N
MW322.45 g/mol
LogP5.01
Rot. Bonds1

About (4aS,5R,10bS)-9-tert-butyl-5-pyridin-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aS,5R,10bS)-9-tert-butyl-5-pyridin-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 11738796) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (4aS,5R,10bS)-9-tert-butyl-5-pyridin-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-9-tert-butyl-5-pyridin-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID11738796
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(4aS,5R,10bS)-9-tert-butyl-5-pyridin-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cccnc1)N2
InChIInChI=1S/C21H26N2O/c1-21(2,3)15-8-9-18-17(12-15)20-16(7-5-11-24-20)19(23-18)14-6-4-10-22-13-14/h4,6,8-10,12-13,16,19-20,23H,5,7,11H2,1-3H3/t16-,19-,20-/m0/s1
InChIKeyCNNUJDZNNSAQIY-VDGAXYAQSA-N
XLogP5.01
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,5R,10bS)-9-tert-butyl-5-pyridin-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Pyridin-3-yl-1,4-dihydro-3,1-benzoxazin-2-one
CID 44480389
2-[3-[(4-Phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine
CID 58993510
(3aS,4S,9bS)-8-methyl-4-pyridin-4-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 5308449
1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-4-ylmethyl)methanamine
CID 162668827
4,4-Diphenyl-2-pyridin-3-yl-1,4-dihydro-2H-benzo[d][1,3]oxazine
CID 620621
ethyl 4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 2973216
4,4-diethyl-2-(pyridin-3-yl)-1,4-dihydro-2H-3,1-benzoxazine
CID 617410
8-Methyl-4-pyridin-4-yl-2,3,3a,4,5,9b-hexahydro-furo[3,2-c]quinoline
CID 3154543
ethyl (3aS,4R,9bR)-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 5291898
N-[(2R,4R,6S)-2-cyclohexyl-6-quinolin-3-yloxan-4-yl]acetamide
CID 50967151
(2S)-4,4-diethyl-2-pyridin-3-yl-1,2-dihydro-3,1-benzoxazine
CID 668641
(2S)-4,4-diphenyl-2-pyridin-3-yl-1,2-dihydro-3,1-benzoxazine
CID 7123516

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-9-tert-butyl-5-pyridin-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-9-tert-butyl-5-pyridin-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 11738796) is (4aS,5R,10bS)-9-tert-butyl-5-pyridin-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-9-tert-butyl-5-pyridin-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-9-tert-butyl-5-pyridin-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cccnc1)N2.
What is the InChIKey of (4aS,5R,10bS)-9-tert-butyl-5-pyridin-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is CNNUJDZNNSAQIY-VDGAXYAQSA-N. The full InChI is InChI=1S/C21H26N2O/c1-21(2,3)15-8-9-18-17(12-15)20-16(7-5-11-24-20)19(23-18)14-6-4-10-22-13-14/h4,6,8-10,12-13,16,19-20,23H,5,7,11H2,1-3H3/t16-,19-,20-/m0/s1.
What are the key properties of (4aS,5R,10bS)-9-tert-butyl-5-pyridin-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-9-tert-butyl-5-pyridin-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 322.45 g/mol, XLogP of 5.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-9-tert-butyl-5-pyridin-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 11738796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).