(3R)-4-amino-3-methyl-N-(oxan-4-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

C26H27F3N4O3 — CID 163383364

IUPAC(3R)-4-amino-3-methyl-N-(oxan-4-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESC[C@H]1OCc2c1c(N)nc1ccc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)CC3CCOCC3)cc21
InChIInChI=1S/C26H27F3N4O3/c1-15-23-21(14-36-15)20-10-17(2-5-22(20)32-24(23)30)25(34)33(12-16-6-8-35-9-7-16)13-19-4-3-18(11-31-19)26(27,28)29/h2-5,10-11,15-16H,6-9,12-14H2,1H3,(H2,30,32)/t15-/m1/s1
InChIKeyBETPFGMLKDHWPS-OAHLLOKOSA-N
MW500.52 g/mol
LogP4.89
Rot. Bonds5

About (3R)-4-amino-3-methyl-N-(oxan-4-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

(3R)-4-amino-3-methyl-N-(oxan-4-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (PubChem CID 163383364) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is (3R)-4-amino-3-methyl-N-(oxan-4-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name(3R)-4-amino-3-methyl-N-(oxan-4-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
PubChem CID163383364
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name(3R)-4-amino-3-methyl-N-(oxan-4-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESC[C@H]1OCc2c1c(N)nc1ccc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)CC3CCOCC3)cc21
InChIInChI=1S/C26H27F3N4O3/c1-15-23-21(14-36-15)20-10-17(2-5-22(20)32-24(23)30)25(34)33(12-16-6-8-35-9-7-16)13-19-4-3-18(11-31-19)26(27,28)29/h2-5,10-11,15-16H,6-9,12-14H2,1H3,(H2,30,32)/t15-/m1/s1
InChIKeyBETPFGMLKDHWPS-OAHLLOKOSA-N
XLogP4.89
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-3-methyl-N-(oxan-4-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The IUPAC name of (3R)-4-amino-3-methyl-N-(oxan-4-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (CID 163383364) is (3R)-4-amino-3-methyl-N-(oxan-4-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.
What is the SMILES notation for (3R)-4-amino-3-methyl-N-(oxan-4-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The canonical SMILES for (3R)-4-amino-3-methyl-N-(oxan-4-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is C[C@H]1OCc2c1c(N)nc1ccc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)CC3CCOCC3)cc21.
What is the InChIKey of (3R)-4-amino-3-methyl-N-(oxan-4-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The InChIKey is BETPFGMLKDHWPS-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-15-23-21(14-36-15)20-10-17(2-5-22(20)32-24(23)30)25(34)33(12-16-6-8-35-9-7-16)13-19-4-3-18(11-31-19)26(27,28)29/h2-5,10-11,15-16H,6-9,12-14H2,1H3,(H2,30,32)/t15-/m1/s1.
What are the key properties of (3R)-4-amino-3-methyl-N-(oxan-4-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
(3R)-4-amino-3-methyl-N-(oxan-4-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide has a molecular weight of 500.52 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-amino-3-methyl-N-(oxan-4-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is sourced from PubChem (CID 163383364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).