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

C32H32N6O2S — CID 134600386

IUPACN-[(1R)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=C)NC1CCCC[C@H]1NC(=O)c1sc2nccc3c2c1[nH]c(=C)n3-c1cnc(Oc2ccccc2)cc1C
InChIInChI=1S/C32H32N6O2S/c1-5-20(3)35-23-13-9-10-14-24(23)37-31(39)30-29-28-25(15-16-33-32(28)41-30)38(21(4)36-29)26-18-34-27(17-19(26)2)40-22-11-7-6-8-12-22/h5-8,11-12,15-18,23-24,35-36H,1,3-4,9-10,13-14H2,2H3,(H,37,39)/t23?,24-/m1/s1
InChIKeyMPSUWJGJBZOABI-XMMISQBUSA-N
MW564.72 g/mol
LogP6.09
Rot. Bonds8

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

N-[(1R)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 134600386) has the molecular formula C32H32N6O2S and a molecular weight of 564.72 g/mol. Its IUPAC name is N-[(1R)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID134600386
Molecular FormulaC32H32N6O2S
Molecular Weight564.72 g/mol
Exact Mass564.23
IUPAC NameN-[(1R)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=C)NC1CCCC[C@H]1NC(=O)c1sc2nccc3c2c1[nH]c(=C)n3-c1cnc(Oc2ccccc2)cc1C
InChIInChI=1S/C32H32N6O2S/c1-5-20(3)35-23-13-9-10-14-24(23)37-31(39)30-29-28-25(15-16-33-32(28)41-30)38(21(4)36-29)26-18-34-27(17-19(26)2)40-22-11-7-6-8-12-22/h5-8,11-12,15-18,23-24,35-36H,1,3-4,9-10,13-14H2,2H3,(H,37,39)/t23?,24-/m1/s1
InChIKeyMPSUWJGJBZOABI-XMMISQBUSA-N
XLogP6.09
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1R)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[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 N-[(1R)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-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)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 134600386) is N-[(1R)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-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)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-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)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-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)NC1CCCC[C@H]1NC(=O)c1sc2nccc3c2c1[nH]c(=C)n3-c1cnc(Oc2ccccc2)cc1C.
What is the InChIKey of N-[(1R)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is MPSUWJGJBZOABI-XMMISQBUSA-N. The full InChI is InChI=1S/C32H32N6O2S/c1-5-20(3)35-23-13-9-10-14-24(23)37-31(39)30-29-28-25(15-16-33-32(28)41-30)38(21(4)36-29)26-18-34-27(17-19(26)2)40-22-11-7-6-8-12-22/h5-8,11-12,15-18,23-24,35-36H,1,3-4,9-10,13-14H2,2H3,(H,37,39)/t23?,24-/m1/s1.
What are the key properties of N-[(1R)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-[(1R)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-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 564.72 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-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 134600386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).