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

C28H30ClN5O2 — CID 167037153

About 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

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 (PubChem CID 167037153) has the molecular formula C28H30ClN5O2 and a molecular weight of 504.03 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167037153
• Molecular Formula: C28H30ClN5O2
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.21
• IUPAC Name: 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
• SMILES: C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)ccc5Cl)c3C#N)C3CC4N(C(C)C)C3)C2)C1
• InChI: InChI=1S/C28H30ClN5O2/c1-4-23(36)33-14-28(15-33)7-8-32(13-28)27-20(11-30)25(19-10-18(35)5-6-21(19)29)24-17-9-22(26(24)31-27)34(12-17)16(2)3/h4-6,10,16-17,22,35H,1,7-9,12-15H2,2-3H3
• InChIKey: WQXPMESMZRQMSN-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 83.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)ccc5Cl)c3C#N)C3CC4N(C(C)C)C3)C2)C1.

What is the InChIKey of 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?

The InChIKey is WQXPMESMZRQMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O2/c1-4-23(36)33-14-28(15-33)7-8-32(13-28)27-20(11-30)25(19-10-18(35)5-6-21(19)29)24-17-9-22(26(24)31-27)34(12-17)16(2)3/h4-6,10,16-17,22,35H,1,7-9,12-15H2,2-3H3.

What are the key properties of 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?

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 has a molecular weight of 504.03 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167037153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).