2-[3-(methylamino)pyrrolidin-1-yl]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-4-yl)benzonitrile

C28H28N6O — CID 143745807

About 2-[3-(methylamino)pyrrolidin-1-yl]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-4-yl)benzonitrile

2-[3-(methylamino)pyrrolidin-1-yl]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-4-yl)benzonitrile (PubChem CID 143745807) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[3-(methylamino)pyrrolidin-1-yl]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-4-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-[3-(methylamino)pyrrolidin-1-yl]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-4-yl)benzonitrile
• PubChem CID: 143745807
• Molecular Formula: C28H28N6O
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.23
• IUPAC Name: 2-[3-(methylamino)pyrrolidin-1-yl]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-4-yl)benzonitrile
• SMILES: CNC1CCN(c2ccc(-c3cc4c(cn3)CCc3c-4[nH]c4c3C(=O)NCC43CC3)cc2C#N)C1
• InChI: InChI=1S/C28H28N6O/c1-30-19-6-9-34(14-19)23-5-3-16(10-18(23)12-29)22-11-21-17(13-31-22)2-4-20-24-26(33-25(20)21)28(7-8-28)15-32-27(24)35/h3,5,10-11,13,19,30,33H,2,4,6-9,14-15H2,1H3,(H,32,35)
• InChIKey: HPXBMARCUGLKHE-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 96.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)pyrrolidin-1-yl]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-4-yl)benzonitrile?

The IUPAC name of 2-[3-(methylamino)pyrrolidin-1-yl]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-4-yl)benzonitrile (CID 143745807) is 2-[3-(methylamino)pyrrolidin-1-yl]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-4-yl)benzonitrile.

What is the SMILES notation for 2-[3-(methylamino)pyrrolidin-1-yl]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-4-yl)benzonitrile?

The canonical SMILES for 2-[3-(methylamino)pyrrolidin-1-yl]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-4-yl)benzonitrile is CNC1CCN(c2ccc(-c3cc4c(cn3)CCc3c-4[nH]c4c3C(=O)NCC43CC3)cc2C#N)C1.

What is the InChIKey of 2-[3-(methylamino)pyrrolidin-1-yl]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-4-yl)benzonitrile?

The InChIKey is HPXBMARCUGLKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O/c1-30-19-6-9-34(14-19)23-5-3-16(10-18(23)12-29)22-11-21-17(13-31-22)2-4-20-24-26(33-25(20)21)28(7-8-28)15-32-27(24)35/h3,5,10-11,13,19,30,33H,2,4,6-9,14-15H2,1H3,(H,32,35).

What are the key properties of 2-[3-(methylamino)pyrrolidin-1-yl]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-4-yl)benzonitrile?

2-[3-(methylamino)pyrrolidin-1-yl]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-4-yl)benzonitrile has a molecular weight of 464.57 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(methylamino)pyrrolidin-1-yl]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-4-yl)benzonitrile is sourced from PubChem (CID 143745807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).