4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide

C26H28N6O2S — CID 177043997

IUPAC4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
SMILESO=C(NC1CCNCC1)c1c(=O)c2cnc(N3CC4CCCC4C3)nc2n2c1sc1ccccc12
InChIInChI=1S/C26H28N6O2S/c33-22-18-12-28-26(31-13-15-4-3-5-16(15)14-31)30-23(18)32-19-6-1-2-7-20(19)35-25(32)21(22)24(34)29-17-8-10-27-11-9-17/h1-2,6-7,12,15-17,27H,3-5,8-11,13-14H2,(H,29,34)
InChIKeyUCSYFMHHCPNZOA-UHFFFAOYSA-N
MW488.62 g/mol
LogP3.18
Rot. Bonds3

About 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide

4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide (PubChem CID 177043997) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide.

Molecular Properties

Compound Name4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
PubChem CID177043997
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Name4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
SMILESO=C(NC1CCNCC1)c1c(=O)c2cnc(N3CC4CCCC4C3)nc2n2c1sc1ccccc12
InChIInChI=1S/C26H28N6O2S/c33-22-18-12-28-26(31-13-15-4-3-5-16(15)14-31)30-23(18)32-19-6-1-2-7-20(19)35-25(32)21(22)24(34)29-17-8-10-27-11-9-17/h1-2,6-7,12,15-17,27H,3-5,8-11,13-14H2,(H,29,34)
InChIKeyUCSYFMHHCPNZOA-UHFFFAOYSA-N
XLogP3.18
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide?
The IUPAC name of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide (CID 177043997) is 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide.
What is the SMILES notation for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide?
The canonical SMILES for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide is O=C(NC1CCNCC1)c1c(=O)c2cnc(N3CC4CCCC4C3)nc2n2c1sc1ccccc12.
What is the InChIKey of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide?
The InChIKey is UCSYFMHHCPNZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c33-22-18-12-28-26(31-13-15-4-3-5-16(15)14-31)30-23(18)32-19-6-1-2-7-20(19)35-25(32)21(22)24(34)29-17-8-10-27-11-9-17/h1-2,6-7,12,15-17,27H,3-5,8-11,13-14H2,(H,29,34).
What are the key properties of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide?
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide has a molecular weight of 488.62 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide is sourced from PubChem (CID 177043997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).