7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C27H28N6O4S — CID 129219927

IUPAC7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(OC3CCC3)cc2C)C1
InChIInChI=1S/C27H28N6O4S/c1-3-21(34)32-11-5-6-16(14-32)30-25(35)24-23-22-18(9-10-28-26(22)38-24)33(27(36)31-23)19-13-29-20(12-15(19)2)37-17-7-4-8-17/h3,9-10,12-13,16-17H,1,4-8,11,14H2,2H3,(H,30,35)(H,31,36)/t16-/m1/s1
InChIKeyJRDCMCGXAMAUNZ-MRXNPFEDSA-N
MW532.63 g/mol
LogP4.52
Rot. Bonds6

About 7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-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 129219927) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is 7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-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-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129219927
Molecular FormulaC27H28N6O4S
Molecular Weight532.63 g/mol
Exact Mass532.19
IUPAC Name7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(OC3CCC3)cc2C)C1
InChIInChI=1S/C27H28N6O4S/c1-3-21(34)32-11-5-6-16(14-32)30-25(35)24-23-22-18(9-10-28-26(22)38-24)33(27(36)31-23)19-13-29-20(12-15(19)2)37-17-7-4-8-17/h3,9-10,12-13,16-17H,1,4-8,11,14H2,2H3,(H,30,35)(H,31,36)/t16-/m1/s1
InChIKeyJRDCMCGXAMAUNZ-MRXNPFEDSA-N
XLogP4.52
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-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-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129219927) is 7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-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-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-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-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(OC3CCC3)cc2C)C1.
What is the InChIKey of 7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-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 JRDCMCGXAMAUNZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-3-21(34)32-11-5-6-16(14-32)30-25(35)24-23-22-18(9-10-28-26(22)38-24)33(27(36)31-23)19-13-29-20(12-15(19)2)37-17-7-4-8-17/h3,9-10,12-13,16-17H,1,4-8,11,14H2,2H3,(H,30,35)(H,31,36)/t16-/m1/s1.
What are the key properties of 7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-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 532.63 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-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 129219927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).