8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-3-carbaldehyde

C27H30F3N5O2 — CID 170727176

IUPAC8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-3-carbaldehyde
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](c2ccc(N3CCC4(CC3)CC(C=O)CO4)nc2)N1CC(F)(F)F
InChIInChI=1S/C27H30F3N5O2/c1-17-10-21-20(3-4-23-22(21)13-32-33-23)25(35(17)16-27(28,29)30)19-2-5-24(31-12-19)34-8-6-26(7-9-34)11-18(14-36)15-37-26/h2-5,12-14,17-18,25H,6-11,15-16H2,1H3,(H,32,33)/t17-,18?,25+/m1/s1
InChIKeyWQJHAIMDBHENBQ-ZTXIOURESA-N
MW513.56 g/mol
LogP4.43
Rot. Bonds4

About 8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-3-carbaldehyde

8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-3-carbaldehyde (PubChem CID 170727176) has the molecular formula C27H30F3N5O2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-3-carbaldehyde.

Molecular Properties

Compound Name8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-3-carbaldehyde
PubChem CID170727176
Molecular FormulaC27H30F3N5O2
Molecular Weight513.56 g/mol
Exact Mass513.24
IUPAC Name8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-3-carbaldehyde
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](c2ccc(N3CCC4(CC3)CC(C=O)CO4)nc2)N1CC(F)(F)F
InChIInChI=1S/C27H30F3N5O2/c1-17-10-21-20(3-4-23-22(21)13-32-33-23)25(35(17)16-27(28,29)30)19-2-5-24(31-12-19)34-8-6-26(7-9-34)11-18(14-36)15-37-26/h2-5,12-14,17-18,25H,6-11,15-16H2,1H3,(H,32,33)/t17-,18?,25+/m1/s1
InChIKeyWQJHAIMDBHENBQ-ZTXIOURESA-N
XLogP4.43
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-3-carbaldehyde?
The IUPAC name of 8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-3-carbaldehyde (CID 170727176) is 8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-3-carbaldehyde.
What is the SMILES notation for 8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-3-carbaldehyde?
The canonical SMILES for 8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-3-carbaldehyde is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](c2ccc(N3CCC4(CC3)CC(C=O)CO4)nc2)N1CC(F)(F)F.
What is the InChIKey of 8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-3-carbaldehyde?
The InChIKey is WQJHAIMDBHENBQ-ZTXIOURESA-N. The full InChI is InChI=1S/C27H30F3N5O2/c1-17-10-21-20(3-4-23-22(21)13-32-33-23)25(35(17)16-27(28,29)30)19-2-5-24(31-12-19)34-8-6-26(7-9-34)11-18(14-36)15-37-26/h2-5,12-14,17-18,25H,6-11,15-16H2,1H3,(H,32,33)/t17-,18?,25+/m1/s1.
What are the key properties of 8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-3-carbaldehyde?
8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-3-carbaldehyde has a molecular weight of 513.56 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-3-carbaldehyde is sourced from PubChem (CID 170727176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).