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

C28H31N5O3S — CID 139502951

IUPAC7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-7,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2CC(=O)N4c2cnc(CC(C)C)cc2C)C1
InChIInChI=1S/C28H31N5O3S/c1-5-23(34)32-10-6-7-18(15-32)31-27(36)26-20-13-24(35)33(21-8-9-29-28(37-26)25(20)21)22-14-30-19(11-16(2)3)12-17(22)4/h5,8-9,12,14,16,18H,1,6-7,10-11,13,15H2,2-4H3,(H,31,36)/t18-/m1/s1
InChIKeyOXSRWBSPDJOENI-GOSISDBHSA-N
MW517.66 g/mol
LogP4.33
Rot. Bonds6

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

7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-7,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 139502951) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-7,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-7,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID139502951
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC Name7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-7,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2CC(=O)N4c2cnc(CC(C)C)cc2C)C1
InChIInChI=1S/C28H31N5O3S/c1-5-23(34)32-10-6-7-18(15-32)31-27(36)26-20-13-24(35)33(21-8-9-29-28(37-26)25(20)21)22-14-30-19(11-16(2)3)12-17(22)4/h5,8-9,12,14,16,18H,1,6-7,10-11,13,15H2,2-4H3,(H,31,36)/t18-/m1/s1
InChIKeyOXSRWBSPDJOENI-GOSISDBHSA-N
XLogP4.33
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-7,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-7,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-7,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 139502951) is 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-7,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-7,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-7,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2CC(=O)N4c2cnc(CC(C)C)cc2C)C1.
What is the InChIKey of 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-7,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is OXSRWBSPDJOENI-GOSISDBHSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-5-23(34)32-10-6-7-18(15-32)31-27(36)26-20-13-24(35)33(21-8-9-29-28(37-26)25(20)21)22-14-30-19(11-16(2)3)12-17(22)4/h5,8-9,12,14,16,18H,1,6-7,10-11,13,15H2,2-4H3,(H,31,36)/t18-/m1/s1.
What are the key properties of 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-7,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-7,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 517.66 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-7,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 139502951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).