(3R,6R,9S)-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol

C26H31F3N2O3 — CID 53469574

IUPAC(3R,6R,9S)-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)nc1)OC31CCCC1)[C@@H](O)CC(C)(C)[C@H]2O
InChIInChI=1S/C26H31F3N2O3/c1-13(2)20-18-19(17-15(32)11-24(3,4)23(33)21(17)31-20)25(9-5-6-10-25)34-22(18)14-7-8-16(30-12-14)26(27,28)29/h7-8,12-13,15,22-23,32-33H,5-6,9-11H2,1-4H3/t15-,22+,23-/m0/s1
InChIKeyDPODUWPWCYXVKX-BJQRDSPESA-N
MW476.54 g/mol
LogP6.00
Rot. Bonds2

About (3R,6R,9S)-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol

(3R,6R,9S)-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol (PubChem CID 53469574) has the molecular formula C26H31F3N2O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is (3R,6R,9S)-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol.

Molecular Properties

Compound Name(3R,6R,9S)-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol
PubChem CID53469574
Molecular FormulaC26H31F3N2O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC Name(3R,6R,9S)-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)nc1)OC31CCCC1)[C@@H](O)CC(C)(C)[C@H]2O
InChIInChI=1S/C26H31F3N2O3/c1-13(2)20-18-19(17-15(32)11-24(3,4)23(33)21(17)31-20)25(9-5-6-10-25)34-22(18)14-7-8-16(30-12-14)26(27,28)29/h7-8,12-13,15,22-23,32-33H,5-6,9-11H2,1-4H3/t15-,22+,23-/m0/s1
InChIKeyDPODUWPWCYXVKX-BJQRDSPESA-N
XLogP6.00
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,6R,9S)-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S)-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol?
The IUPAC name of (3R,6R,9S)-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol (CID 53469574) is (3R,6R,9S)-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol.
What is the SMILES notation for (3R,6R,9S)-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol?
The canonical SMILES for (3R,6R,9S)-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol is CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)nc1)OC31CCCC1)[C@@H](O)CC(C)(C)[C@H]2O.
What is the InChIKey of (3R,6R,9S)-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol?
The InChIKey is DPODUWPWCYXVKX-BJQRDSPESA-N. The full InChI is InChI=1S/C26H31F3N2O3/c1-13(2)20-18-19(17-15(32)11-24(3,4)23(33)21(17)31-20)25(9-5-6-10-25)34-22(18)14-7-8-16(30-12-14)26(27,28)29/h7-8,12-13,15,22-23,32-33H,5-6,9-11H2,1-4H3/t15-,22+,23-/m0/s1.
What are the key properties of (3R,6R,9S)-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol?
(3R,6R,9S)-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol has a molecular weight of 476.54 g/mol, XLogP of 6.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9S)-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol is sourced from PubChem (CID 53469574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).