9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-7-[[7-[5-[(6S)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one

C50H62F3N9O3 — CID 170728327

IUPAC9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-7-[[7-[5-[(6S)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one
SMILESC=C1CCC(N2Cc3c(ccc4c3OCC(C)(C)CN(CC3CC5(CCN(c6ncc([C@@H]7c8ccc9[nH]ncc9c8CC(C)N7CC(F)(F)F)cn6)CC5)C3)CCCCC4)C2=O)C(=O)N1
InChIInChI=1S/C50H62F3N9O3/c1-31-9-14-42(45(63)57-31)61-27-40-37(46(61)64)11-10-34-8-6-5-7-17-59(28-48(3,4)30-65-44(34)40)26-33-21-49(22-33)15-18-60(19-16-49)47-54-23-35(24-55-47)43-36-12-13-41-39(25-56-58-41)38(36)20-32(2)62(43)29-50(51,52)53/h10-13,23-25,32-33,42-43H,1,5-9,14-22,26-30H2,2-4H3,(H,56,58)(H,57,63)/t32?,42?,43-/m1/s1
InChIKeySSVCSXUQCAKGLA-VRLPXUDVSA-N
MW894.10 g/mol
LogP8.13
Rot. Bonds6

About 9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-7-[[7-[5-[(6S)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one

9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-7-[[7-[5-[(6S)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one (PubChem CID 170728327) has the molecular formula C50H62F3N9O3 and a molecular weight of 894.10 g/mol. Its IUPAC name is 9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-7-[[7-[5-[(6S)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one.

Molecular Properties

Compound Name9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-7-[[7-[5-[(6S)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one
PubChem CID170728327
Molecular FormulaC50H62F3N9O3
Molecular Weight894.10 g/mol
Exact Mass893.49
IUPAC Name9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-7-[[7-[5-[(6S)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one
SMILESC=C1CCC(N2Cc3c(ccc4c3OCC(C)(C)CN(CC3CC5(CCN(c6ncc([C@@H]7c8ccc9[nH]ncc9c8CC(C)N7CC(F)(F)F)cn6)CC5)C3)CCCCC4)C2=O)C(=O)N1
InChIInChI=1S/C50H62F3N9O3/c1-31-9-14-42(45(63)57-31)61-27-40-37(46(61)64)11-10-34-8-6-5-7-17-59(28-48(3,4)30-65-44(34)40)26-33-21-49(22-33)15-18-60(19-16-49)47-54-23-35(24-55-47)43-36-12-13-41-39(25-56-58-41)38(36)20-32(2)62(43)29-50(51,52)53/h10-13,23-25,32-33,42-43H,1,5-9,14-22,26-30H2,2-4H3,(H,56,58)(H,57,63)/t32?,42?,43-/m1/s1
InChIKeySSVCSXUQCAKGLA-VRLPXUDVSA-N
XLogP8.13
TPSA122.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.10
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-7-[[7-[5-[(6S)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-7-[[7-[5-[(6S)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one?
The IUPAC name of 9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-7-[[7-[5-[(6S)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one (CID 170728327) is 9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-7-[[7-[5-[(6S)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one.
What is the SMILES notation for 9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-7-[[7-[5-[(6S)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one?
The canonical SMILES for 9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-7-[[7-[5-[(6S)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one is C=C1CCC(N2Cc3c(ccc4c3OCC(C)(C)CN(CC3CC5(CCN(c6ncc([C@@H]7c8ccc9[nH]ncc9c8CC(C)N7CC(F)(F)F)cn6)CC5)C3)CCCCC4)C2=O)C(=O)N1.
What is the InChIKey of 9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-7-[[7-[5-[(6S)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one?
The InChIKey is SSVCSXUQCAKGLA-VRLPXUDVSA-N. The full InChI is InChI=1S/C50H62F3N9O3/c1-31-9-14-42(45(63)57-31)61-27-40-37(46(61)64)11-10-34-8-6-5-7-17-59(28-48(3,4)30-65-44(34)40)26-33-21-49(22-33)15-18-60(19-16-49)47-54-23-35(24-55-47)43-36-12-13-41-39(25-56-58-41)38(36)20-32(2)62(43)29-50(51,52)53/h10-13,23-25,32-33,42-43H,1,5-9,14-22,26-30H2,2-4H3,(H,56,58)(H,57,63)/t32?,42?,43-/m1/s1.
What are the key properties of 9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-7-[[7-[5-[(6S)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one?
9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-7-[[7-[5-[(6S)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one has a molecular weight of 894.10 g/mol, XLogP of 8.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-7-[[7-[5-[(6S)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one is sourced from PubChem (CID 170728327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).