2-amino-4-[4-(2-methoxyethyl)-3-[(7R)-4-methyl-12-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]-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 178104914

About 2-amino-4-[4-(2-methoxyethyl)-3-[(7R)-4-methyl-12-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]-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-(2-methoxyethyl)-3-[(7R)-4-methyl-12-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]-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 178104914) has the molecular formula C34H45N9O2S and a molecular weight of 643.86 g/mol. Its IUPAC name is 2-amino-4-[4-(2-methoxyethyl)-3-[(7R)-4-methyl-12-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]-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-(2-methoxyethyl)-3-[(7R)-4-methyl-12-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]-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: 178104914
• Molecular Formula: C34H45N9O2S
• Molecular Weight: 643.86 g/mol
• Exact Mass: 643.34
• IUPAC Name: 2-amino-4-[4-(2-methoxyethyl)-3-[(7R)-4-methyl-12-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]-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: CCCc1sc(N)c(C#N)c1-c1onc(-c2nc3c4c(nn([C@@H](C)C5CCCN5C)c4n2)CC[C@H]2CCC(C)CN32)c1CCOC
• InChI: InChI=1S/C34H45N9O2S/c1-6-8-26-27(23(17-35)31(36)46-26)30-22(14-16-44-5)29(40-45-30)32-37-33-28-24(13-12-21-11-10-19(2)18-42(21)33)39-43(34(28)38-32)20(3)25-9-7-15-41(25)4/h19-21,25H,6-16,18,36H2,1-5H3/t19?,20-,21+,25?/m0/s1
• InChIKey: ADQQBGCCGBMJLC-YRSZXAOTSA-N
• XLogP: 6.01
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.86
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(2-methoxyethyl)-3-[(7R)-4-methyl-12-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]-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-(2-methoxyethyl)-3-[(7R)-4-methyl-12-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]-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 178104914) is 2-amino-4-[4-(2-methoxyethyl)-3-[(7R)-4-methyl-12-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]-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-(2-methoxyethyl)-3-[(7R)-4-methyl-12-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]-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-(2-methoxyethyl)-3-[(7R)-4-methyl-12-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]-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 CCCc1sc(N)c(C#N)c1-c1onc(-c2nc3c4c(nn([C@@H](C)C5CCCN5C)c4n2)CC[C@H]2CCC(C)CN32)c1CCOC.

What is the InChIKey of 2-amino-4-[4-(2-methoxyethyl)-3-[(7R)-4-methyl-12-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]-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 ADQQBGCCGBMJLC-YRSZXAOTSA-N. The full InChI is InChI=1S/C34H45N9O2S/c1-6-8-26-27(23(17-35)31(36)46-26)30-22(14-16-44-5)29(40-45-30)32-37-33-28-24(13-12-21-11-10-19(2)18-42(21)33)39-43(34(28)38-32)20(3)25-9-7-15-41(25)4/h19-21,25H,6-16,18,36H2,1-5H3/t19?,20-,21+,25?/m0/s1.

What are the key properties of 2-amino-4-[4-(2-methoxyethyl)-3-[(7R)-4-methyl-12-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]-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-(2-methoxyethyl)-3-[(7R)-4-methyl-12-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]-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 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-(2-methoxyethyl)-3-[(7R)-4-methyl-12-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]-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 178104914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).