2-amino-4-[3-[9-(5-methyloxolan-3-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile

C33H41N9O3S — CID 178104852

About 2-amino-4-[3-[9-(5-methyloxolan-3-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile

2-amino-4-[3-[9-(5-methyloxolan-3-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile (PubChem CID 178104852) has the molecular formula C33H41N9O3S and a molecular weight of 643.82 g/mol. Its IUPAC name is 2-amino-4-[3-[9-(5-methyloxolan-3-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[9-(5-methyloxolan-3-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile
• PubChem CID: 178104852
• Molecular Formula: C33H41N9O3S
• Molecular Weight: 643.82 g/mol
• Exact Mass: 643.31
• IUPAC Name: 2-amino-4-[3-[9-(5-methyloxolan-3-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile
• SMILES: CCCc1sc(N)c(C#N)c1C1CCCc2c(-c3nc4c5c(nn(CC6CCCN6C)c5n3)OCCN4C3COC(C)C3)noc21
• InChI: InChI=1S/C33H41N9O3S/c1-4-7-24-25(23(15-34)29(35)46-24)21-9-5-10-22-27(39-45-28(21)22)30-36-31-26-32(37-30)42(16-19-8-6-11-40(19)3)38-33(26)43-13-12-41(31)20-14-18(2)44-17-20/h18-21H,4-14,16-17,35H2,1-3H3
• InChIKey: DHEPJSSCVSOGFP-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 144.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.82
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[9-(5-methyloxolan-3-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-[9-(5-methyloxolan-3-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile (CID 178104852) is 2-amino-4-[3-[9-(5-methyloxolan-3-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[3-[9-(5-methyloxolan-3-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-[9-(5-methyloxolan-3-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile is CCCc1sc(N)c(C#N)c1C1CCCc2c(-c3nc4c5c(nn(CC6CCCN6C)c5n3)OCCN4C3COC(C)C3)noc21.

What is the InChIKey of 2-amino-4-[3-[9-(5-methyloxolan-3-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile?

The InChIKey is DHEPJSSCVSOGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O3S/c1-4-7-24-25(23(15-34)29(35)46-24)21-9-5-10-22-27(39-45-28(21)22)30-36-31-26-32(37-30)42(16-19-8-6-11-40(19)3)38-33(26)43-13-12-41(31)20-14-18(2)44-17-20/h18-21H,4-14,16-17,35H2,1-3H3.

What are the key properties of 2-amino-4-[3-[9-(5-methyloxolan-3-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile?

2-amino-4-[3-[9-(5-methyloxolan-3-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile has a molecular weight of 643.82 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[9-(5-methyloxolan-3-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile is sourced from PubChem (CID 178104852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).