1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C27H33ClN4O2 — CID 167037163

IUPAC1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)ccc5Cl)c3C)CCN(C(C)C)C4)C2)C1
InChIInChI=1S/C27H33ClN4O2/c1-5-24(34)32-15-27(16-32)9-11-31(14-27)26-18(4)25(21-12-19(33)6-7-22(21)28)20-8-10-30(17(2)3)13-23(20)29-26/h5-7,12,17,33H,1,8-11,13-16H2,2-4H3
InChIKeyFRNNQCRSGKJCLC-UHFFFAOYSA-N
MW481.04 g/mol
LogP4.41
Rot. Bonds4

About 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 167037163) has the molecular formula C27H33ClN4O2 and a molecular weight of 481.04 g/mol. Its IUPAC name is 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID167037163
Molecular FormulaC27H33ClN4O2
Molecular Weight481.04 g/mol
Exact Mass480.23
IUPAC Name1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)ccc5Cl)c3C)CCN(C(C)C)C4)C2)C1
InChIInChI=1S/C27H33ClN4O2/c1-5-24(34)32-15-27(16-32)9-11-31(14-27)26-18(4)25(21-12-19(33)6-7-22(21)28)20-8-10-30(17(2)3)13-23(20)29-26/h5-7,12,17,33H,1,8-11,13-16H2,2-4H3
InChIKeyFRNNQCRSGKJCLC-UHFFFAOYSA-N
XLogP4.41
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

7-[4-(6-hydroxynaphthalen-1-yl)-3-methyl-7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid
CID 174191932
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
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
(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
1-[7-[4-[2-chloro-5-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 170548630
1-[7-[4-(1,6-dimethylindazol-7-yl)-3-methyl-7-[(3S)-1-methylpiperidin-3-yl]-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 174191969
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-(6-chloro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
CID 170925755
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
1-[7-[7-(2-chloro-5-hydroxyphenyl)-6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 156546526
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-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
CID 146330532

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 167037163) is 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)ccc5Cl)c3C)CCN(C(C)C)C4)C2)C1.
What is the InChIKey of 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is FRNNQCRSGKJCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O2/c1-5-24(34)32-15-27(16-32)9-11-31(14-27)26-18(4)25(21-12-19(33)6-7-22(21)28)20-8-10-30(17(2)3)13-23(20)29-26/h5-7,12,17,33H,1,8-11,13-16H2,2-4H3.
What are the key properties of 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 481.04 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167037163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).