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

C27H30N6O3S — CID 129234005

IUPAC7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(CC(C)C)cc1C
InChIInChI=1S/C27H30N6O3S/c1-5-21(34)30-17-7-6-8-18(17)31-25(35)24-23-22-19(9-10-28-26(22)37-24)33(27(36)32-23)20-13-29-16(11-14(2)3)12-15(20)4/h5,9-10,12-14,17-18H,1,6-8,11H2,2-4H3,(H,30,34)(H,31,35)(H,32,36)/t17-,18+/m0/s1
InChIKeyOPLNLPWGEZNZFL-ZWKOTPCHSA-N
MW518.64 g/mol
LogP4.83
Rot. Bonds7

About 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[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-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129234005) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129234005
Molecular FormulaC27H30N6O3S
Molecular Weight518.64 g/mol
Exact Mass518.21
IUPAC Name7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(CC(C)C)cc1C
InChIInChI=1S/C27H30N6O3S/c1-5-21(34)30-17-7-6-8-18(17)31-25(35)24-23-22-19(9-10-28-26(22)37-24)33(27(36)32-23)20-13-29-16(11-14(2)3)12-15(20)4/h5,9-10,12-14,17-18H,1,6-8,11H2,2-4H3,(H,30,34)(H,31,35)(H,32,36)/t17-,18+/m0/s1
InChIKeyOPLNLPWGEZNZFL-ZWKOTPCHSA-N
XLogP4.83
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129234005) is 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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)N[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(CC(C)C)cc1C.
What is the InChIKey of 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is OPLNLPWGEZNZFL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-5-21(34)30-17-7-6-8-18(17)31-25(35)24-23-22-19(9-10-28-26(22)37-24)33(27(36)32-23)20-13-29-16(11-14(2)3)12-15(20)4/h5,9-10,12-14,17-18H,1,6-8,11H2,2-4H3,(H,30,34)(H,31,35)(H,32,36)/t17-,18+/m0/s1.
What are the key properties of 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[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-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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 518.64 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 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-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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 129234005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).