1-cyclopropyl-3-[2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-[(4R)-4-methoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propane-1,3-dione

C37H44N6O5S — CID 86690285

IUPAC1-cyclopropyl-3-[2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-[(4R)-4-methoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propane-1,3-dione
SMILESCO[C@@H]1CCN(c2nc(-c3c(C)ccc4c3c(C)nn4S(=O)(=O)c3ccc(C)cc3)nc3c2CN(C(=O)CC(=O)C2CC2)CC3)CC1(C)C
InChIInChI=1S/C37H44N6O5S/c1-22-7-12-26(13-8-22)49(46,47)43-29-14-9-23(2)33(34(29)24(3)40-43)35-38-28-15-17-41(32(45)19-30(44)25-10-11-25)20-27(28)36(39-35)42-18-16-31(48-6)37(4,5)21-42/h7-9,12-14,25,31H,10-11,15-21H2,1-6H3/t31-/m1/s1
InChIKeyIJOMXBDFIXRPGI-WJOKGBTCSA-N
MW684.86 g/mol
LogP5.16
Rot. Bonds8

About 1-cyclopropyl-3-[2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-[(4R)-4-methoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propane-1,3-dione

1-cyclopropyl-3-[2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-[(4R)-4-methoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propane-1,3-dione (PubChem CID 86690285) has the molecular formula C37H44N6O5S and a molecular weight of 684.86 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-[(4R)-4-methoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-[2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-[(4R)-4-methoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propane-1,3-dione
PubChem CID86690285
Molecular FormulaC37H44N6O5S
Molecular Weight684.86 g/mol
Exact Mass684.31
IUPAC Name1-cyclopropyl-3-[2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-[(4R)-4-methoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propane-1,3-dione
SMILESCO[C@@H]1CCN(c2nc(-c3c(C)ccc4c3c(C)nn4S(=O)(=O)c3ccc(C)cc3)nc3c2CN(C(=O)CC(=O)C2CC2)CC3)CC1(C)C
InChIInChI=1S/C37H44N6O5S/c1-22-7-12-26(13-8-22)49(46,47)43-29-14-9-23(2)33(34(29)24(3)40-43)35-38-28-15-17-41(32(45)19-30(44)25-10-11-25)20-27(28)36(39-35)42-18-16-31(48-6)37(4,5)21-42/h7-9,12-14,25,31H,10-11,15-21H2,1-6H3/t31-/m1/s1
InChIKeyIJOMXBDFIXRPGI-WJOKGBTCSA-N
XLogP5.16
TPSA127.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.86
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-3-[2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-[(4R)-4-methoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propane-1,3-dione with MolForge

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Related Compounds

6-(3-cyclopropyl-4-fluoro-1-methylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 78046010
6-(4-chloro-1-methyl-3-propan-2-ylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-[(2R,4R)-4-methoxy-2-methylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 71240593
4-[6-(3-cyclopropyl-1-ethylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 71240672
6-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-2-(3,5-dimethyl-2H-indazol-4-yl)-4-(4-methoxy-3,3-dimethylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 71240447
6-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-(3,5-dimethyl-2H-indazol-4-yl)-4-[(4R)-4-ethoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 71244801
ethyl 1-[6-(3-ethoxy-3-oxopropanoyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
CID 5260796
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43893845
6-(4-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 42870892
6-(4-chloro-3-cyclopropyl-1-methylpyrazol-5-yl)-4-[(4R)-4-methoxy-3,3-dimethylpiperidin-1-yl]-2-[1-(1,3,5-trimethylcyclohexa-2,4-dien-1-yl)sulfonylindazol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 141448911
ethyl 3-(4-morpholin-4-yl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropanoate
CID 5260903
4-(4-methoxy-3,3-dimethylpiperidin-1-yl)-2-(1-methylindazol-7-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 71240689
1-[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 42786844

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-[(4R)-4-methoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-[2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-[(4R)-4-methoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propane-1,3-dione (CID 86690285) is 1-cyclopropyl-3-[2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-[(4R)-4-methoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-[2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-[(4R)-4-methoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-[2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-[(4R)-4-methoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propane-1,3-dione is CO[C@@H]1CCN(c2nc(-c3c(C)ccc4c3c(C)nn4S(=O)(=O)c3ccc(C)cc3)nc3c2CN(C(=O)CC(=O)C2CC2)CC3)CC1(C)C.
What is the InChIKey of 1-cyclopropyl-3-[2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-[(4R)-4-methoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propane-1,3-dione?
The InChIKey is IJOMXBDFIXRPGI-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H44N6O5S/c1-22-7-12-26(13-8-22)49(46,47)43-29-14-9-23(2)33(34(29)24(3)40-43)35-38-28-15-17-41(32(45)19-30(44)25-10-11-25)20-27(28)36(39-35)42-18-16-31(48-6)37(4,5)21-42/h7-9,12-14,25,31H,10-11,15-21H2,1-6H3/t31-/m1/s1.
What are the key properties of 1-cyclopropyl-3-[2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-[(4R)-4-methoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propane-1,3-dione?
1-cyclopropyl-3-[2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-[(4R)-4-methoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propane-1,3-dione has a molecular weight of 684.86 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-[(4R)-4-methoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propane-1,3-dione is sourced from PubChem (CID 86690285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).