2-amino-4-[4-butyl-3-[(7R)-12-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile

C34H45N9O2S — CID 178104955

About 2-amino-4-[4-butyl-3-[(7R)-12-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile

2-amino-4-[4-butyl-3-[(7R)-12-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile (PubChem CID 178104955) has the molecular formula C34H45N9O2S and a molecular weight of 643.86 g/mol. Its IUPAC name is 2-amino-4-[4-butyl-3-[(7R)-12-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-butyl-3-[(7R)-12-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
• PubChem CID: 178104955
• Molecular Formula: C34H45N9O2S
• Molecular Weight: 643.86 g/mol
• Exact Mass: 643.34
• IUPAC Name: 2-amino-4-[4-butyl-3-[(7R)-12-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
• SMILES: CCCCc1c(-c2nc3c4c(nn(CC5CCCN5CC)c4n2)OC[C@H]2CCC(C)CN32)noc1-c1c(CCC)sc(N)c1C#N
• InChI: InChI=1S/C34H45N9O2S/c1-5-8-12-23-28(40-45-29(23)26-24(16-35)30(36)46-25(26)10-6-2)31-37-32-27-33(38-31)43(18-21-11-9-15-41(21)7-3)39-34(27)44-19-22-14-13-20(4)17-42(22)32/h20-22H,5-15,17-19,36H2,1-4H3/t20?,21?,22-/m1/s1
• InChIKey: BWXHTEFTDLKFBB-LZBANZJXSA-N
• XLogP: 6.44
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.86
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-butyl-3-[(7R)-12-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-butyl-3-[(7R)-12-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile (CID 178104955) is 2-amino-4-[4-butyl-3-[(7R)-12-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-butyl-3-[(7R)-12-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-butyl-3-[(7R)-12-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile is CCCCc1c(-c2nc3c4c(nn(CC5CCCN5CC)c4n2)OC[C@H]2CCC(C)CN32)noc1-c1c(CCC)sc(N)c1C#N.

What is the InChIKey of 2-amino-4-[4-butyl-3-[(7R)-12-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?

The InChIKey is BWXHTEFTDLKFBB-LZBANZJXSA-N. The full InChI is InChI=1S/C34H45N9O2S/c1-5-8-12-23-28(40-45-29(23)26-24(16-35)30(36)46-25(26)10-6-2)31-37-32-27-33(38-31)43(18-21-11-9-15-41(21)7-3)39-34(27)44-19-22-14-13-20(4)17-42(22)32/h20-22H,5-15,17-19,36H2,1-4H3/t20?,21?,22-/m1/s1.

What are the key properties of 2-amino-4-[4-butyl-3-[(7R)-12-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?

2-amino-4-[4-butyl-3-[(7R)-12-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile has a molecular weight of 643.86 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-butyl-3-[(7R)-12-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile is sourced from PubChem (CID 178104955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).