N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C31H36N6O2S — CID 129233872

About N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129233872) has the molecular formula C31H36N6O2S and a molecular weight of 556.74 g/mol. Its IUPAC name is N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129233872
• Molecular Formula: C31H36N6O2S
• Molecular Weight: 556.74 g/mol
• Exact Mass: 556.26
• IUPAC Name: N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=C)N[C@H]1CCCC[C@H]1NC(=O)c1sc2nccc3c2c1[nH]c(=C)n3-c1cnc(OC2CCCC2)cc1C
• InChI: InChI=1S/C31H36N6O2S/c1-5-19(3)34-22-12-8-9-13-23(22)36-30(38)29-28-27-24(14-15-32-31(27)40-29)37(20(4)35-28)25-17-33-26(16-18(25)2)39-21-10-6-7-11-21/h5,14-17,21-23,34-35H,1,3-4,6-13H2,2H3,(H,36,38)/t22-,23+/m0/s1
• InChIKey: IWDSMQLHZMVRFN-XZOQPEGZSA-N
• XLogP: 5.61
• TPSA: 96.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.74
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-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 N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129233872) is N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-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 N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-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 N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=C)N[C@H]1CCCC[C@H]1NC(=O)c1sc2nccc3c2c1[nH]c(=C)n3-c1cnc(OC2CCCC2)cc1C.

What is the InChIKey of N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is IWDSMQLHZMVRFN-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H36N6O2S/c1-5-19(3)34-22-12-8-9-13-23(22)36-30(38)29-28-27-24(14-15-32-31(27)40-29)37(20(4)35-28)25-17-33-26(16-18(25)2)39-21-10-6-7-11-21/h5,14-17,21-23,34-35H,1,3-4,6-13H2,2H3,(H,36,38)/t22-,23+/m0/s1.

What are the key properties of N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-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 556.74 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-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 129233872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).