4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile

C24H21N5O2 — CID 146330532

IUPAC4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3ncnc(-c4cc(O)cc5ccccc45)c3C#N)C2)C1
InChIInChI=1S/C24H21N5O2/c1-2-21(31)29-13-24(14-29)7-8-28(12-24)23-20(11-25)22(26-15-27-23)19-10-17(30)9-16-5-3-4-6-18(16)19/h2-6,9-10,15,30H,1,7-8,12-14H2
InChIKeyWGVASVMIJWOFEL-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.10
Rot. Bonds3

About 4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile

4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile (PubChem CID 146330532) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
PubChem CID146330532
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3ncnc(-c4cc(O)cc5ccccc45)c3C#N)C2)C1
InChIInChI=1S/C24H21N5O2/c1-2-21(31)29-13-24(14-29)7-8-28(12-24)23-20(11-25)22(26-15-27-23)19-10-17(30)9-16-5-3-4-6-18(16)19/h2-6,9-10,15,30H,1,7-8,12-14H2
InChIKeyWGVASVMIJWOFEL-UHFFFAOYSA-N
XLogP3.10
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
CID 178076805
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
N-[4-[3-cyano-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridin-4-yl]naphthalen-2-yl]methanesulfonamide
CID 167037552
6-(2-chloro-5-hydroxyphenyl)-10-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,10-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile
CID 167037153
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
4-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(2-pyridin-2-ylethoxy)pyrimidine-5-carbonitrile
CID 146330595
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
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
(1R,9S)-6-(2-fluoro-5-hydroxyphenyl)-12-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carbonitrile
CID 175995900
4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(pyridin-3-ylmethoxy)pyrimidine-5-carbonitrile
CID 161461183
1-[7-[6-(2-fluoro-6-hydroxyphenyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 146330529
(1R,9R)-6-(4-fluoro-3-hydroxyphenyl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile
CID 170925775

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile (CID 146330532) is 4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile is C=CC(=O)N1CC2(CCN(c3ncnc(-c4cc(O)cc5ccccc45)c3C#N)C2)C1.
What is the InChIKey of 4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?
The InChIKey is WGVASVMIJWOFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-2-21(31)29-13-24(14-29)7-8-28(12-24)23-20(11-25)22(26-15-27-23)19-10-17(30)9-16-5-3-4-6-18(16)19/h2-6,9-10,15,30H,1,7-8,12-14H2.
What are the key properties of 4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?
4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile has a molecular weight of 411.47 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 146330532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).