(7R)-7-(2-methylpyrazol-3-yl)-4-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C27H29N7OS — CID 170925789

IUPAC(7R)-7-(2-methylpyrazol-3-yl)-4-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5scnc5C)c3C#N)CC[C@@H](c3ccnn3C)C4)C2)C1
InChIInChI=1S/C27H29N7OS/c1-4-23(35)34-14-27(15-34)8-10-33(13-27)26-20(12-28)24(25-17(2)29-16-36-25)19-6-5-18(11-21(19)31-26)22-7-9-30-32(22)3/h4,7,9,16,18H,1,5-6,8,10-11,13-15H2,2-3H3/t18-/m1/s1
InChIKeyGNCPLTZLOQRJGL-GOSISDBHSA-N
MW499.64 g/mol
LogP3.62
Rot. Bonds4

About (7R)-7-(2-methylpyrazol-3-yl)-4-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

(7R)-7-(2-methylpyrazol-3-yl)-4-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 170925789) has the molecular formula C27H29N7OS and a molecular weight of 499.64 g/mol. Its IUPAC name is (7R)-7-(2-methylpyrazol-3-yl)-4-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(7R)-7-(2-methylpyrazol-3-yl)-4-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID170925789
Molecular FormulaC27H29N7OS
Molecular Weight499.64 g/mol
Exact Mass499.22
IUPAC Name(7R)-7-(2-methylpyrazol-3-yl)-4-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5scnc5C)c3C#N)CC[C@@H](c3ccnn3C)C4)C2)C1
InChIInChI=1S/C27H29N7OS/c1-4-23(35)34-14-27(15-34)8-10-33(13-27)26-20(12-28)24(25-17(2)29-16-36-25)19-6-5-18(11-21(19)31-26)22-7-9-30-32(22)3/h4,7,9,16,18H,1,5-6,8,10-11,13-15H2,2-3H3/t18-/m1/s1
InChIKeyGNCPLTZLOQRJGL-GOSISDBHSA-N
XLogP3.62
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (7R)-7-(2-methylpyrazol-3-yl)-4-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

4-(3-methyl-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
CID 167037185
4-(3-fluoro-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6-dihydroquinoline-3-carbonitrile
CID 167037205
4-(1,6-dimethylindazol-7-yl)-7-methyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
CID 167037728
4-(2-chloro-6-fluorophenyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6-dihydroquinoline-3-carbonitrile
CID 167037749
(1S,8R)-6-(1,6-dimethylindazol-7-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile
CID 167037290
(1aS,7bR)-1,1-difluoro-4-(2-fluorophenyl)-1a-(4-methyl-1,3-thiazol-5-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,7b-dihydro-2H-cyclopropa[h]quinoline-5-carbonitrile
CID 174191960
7-cyclopropyl-4-(2-fluorophenyl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
CID 167037529
1-[7-[(7S)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one;1-[7-[(7R)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 174191992
4-(2-fluorophenyl)-7-(1-methylimidazol-2-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
CID 167037594
4-(2-fluoro-5-hydroxyphenyl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 167037423
2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,5,6-trimethylindazol-7-yl)quinoline-3-carbonitrile
CID 167037710
(2R,4S)-10-(5-methyl-1H-indazol-4-yl)-8-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-azatricyclo[4.4.0.02,4]deca-1(6),7,9-triene-9-carbonitrile
CID 170548516

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(2-methylpyrazol-3-yl)-4-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (7R)-7-(2-methylpyrazol-3-yl)-4-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 170925789) is (7R)-7-(2-methylpyrazol-3-yl)-4-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (7R)-7-(2-methylpyrazol-3-yl)-4-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (7R)-7-(2-methylpyrazol-3-yl)-4-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5scnc5C)c3C#N)CC[C@@H](c3ccnn3C)C4)C2)C1.
What is the InChIKey of (7R)-7-(2-methylpyrazol-3-yl)-4-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is GNCPLTZLOQRJGL-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29N7OS/c1-4-23(35)34-14-27(15-34)8-10-33(13-27)26-20(12-28)24(25-17(2)29-16-36-25)19-6-5-18(11-21(19)31-26)22-7-9-30-32(22)3/h4,7,9,16,18H,1,5-6,8,10-11,13-15H2,2-3H3/t18-/m1/s1.
What are the key properties of (7R)-7-(2-methylpyrazol-3-yl)-4-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
(7R)-7-(2-methylpyrazol-3-yl)-4-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 499.64 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(2-methylpyrazol-3-yl)-4-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 170925789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).