7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C26H24N6O3S — CID 129219989

IUPAC7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)cnc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCNC3)sc3nccc1c23
InChIInChI=1S/C26H24N6O3S/c1-15-12-18(35-17-7-3-2-4-8-17)14-29-23(15)32-19-9-11-28-25-20(19)21(31-26(32)34)22(36-25)24(33)30-16-6-5-10-27-13-16/h2-4,7-9,11-12,14,16,27H,5-6,10,13H2,1H3,(H,30,33)(H,31,34)/t16-/m1/s1
InChIKeyDRDSXGPLTJTSIE-MRXNPFEDSA-N
MW500.58 g/mol
LogP4.96
Rot. Bonds5

About 7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129219989) has the molecular formula C26H24N6O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is 7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129219989
Molecular FormulaC26H24N6O3S
Molecular Weight500.58 g/mol
Exact Mass500.16
IUPAC Name7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)cnc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCNC3)sc3nccc1c23
InChIInChI=1S/C26H24N6O3S/c1-15-12-18(35-17-7-3-2-4-8-17)14-29-23(15)32-19-9-11-28-25-20(19)21(31-26(32)34)22(36-25)24(33)30-16-6-5-10-27-13-16/h2-4,7-9,11-12,14,16,27H,5-6,10,13H2,1H3,(H,30,33)(H,31,34)/t16-/m1/s1
InChIKeyDRDSXGPLTJTSIE-MRXNPFEDSA-N
XLogP4.96
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129219989) is 7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2)cnc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCNC3)sc3nccc1c23.
What is the InChIKey of 7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is DRDSXGPLTJTSIE-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24N6O3S/c1-15-12-18(35-17-7-3-2-4-8-17)14-29-23(15)32-19-9-11-28-25-20(19)21(31-26(32)34)22(36-25)24(33)30-16-6-5-10-27-13-16/h2-4,7-9,11-12,14,16,27H,5-6,10,13H2,1H3,(H,30,33)(H,31,34)/t16-/m1/s1.
What are the key properties of 7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 500.58 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129219989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).