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

C26H24N6O2S — CID 129223248

IUPAC6-methylidene-7-(2-methyl-6-phenoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=c1[nH]c2c(C(=O)N[C@@H]3CCNC3)sc3nccc(c32)n1-c1ccc(Oc2ccccc2)nc1C
InChIInChI=1S/C26H24N6O2S/c1-15-19(8-9-21(29-15)34-18-6-4-3-5-7-18)32-16(2)30-23-22-20(32)11-13-28-26(22)35-24(23)25(33)31-17-10-12-27-14-17/h3-9,11,13,17,27,30H,2,10,12,14H2,1H3,(H,31,33)/t17-/m1/s1
InChIKeyCZQKBPFDWPSAER-QGZVFWFLSA-N
MW484.59 g/mol
LogP3.85
Rot. Bonds5

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

6-methylidene-7-(2-methyl-6-phenoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-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 129223248) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is 6-methylidene-7-(2-methyl-6-phenoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-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 Name6-methylidene-7-(2-methyl-6-phenoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129223248
Molecular FormulaC26H24N6O2S
Molecular Weight484.59 g/mol
Exact Mass484.17
IUPAC Name6-methylidene-7-(2-methyl-6-phenoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=c1[nH]c2c(C(=O)N[C@@H]3CCNC3)sc3nccc(c32)n1-c1ccc(Oc2ccccc2)nc1C
InChIInChI=1S/C26H24N6O2S/c1-15-19(8-9-21(29-15)34-18-6-4-3-5-7-18)32-16(2)30-23-22-20(32)11-13-28-26(22)35-24(23)25(33)31-17-10-12-27-14-17/h3-9,11,13,17,27,30H,2,10,12,14H2,1H3,(H,31,33)/t17-/m1/s1
InChIKeyCZQKBPFDWPSAER-QGZVFWFLSA-N
XLogP3.85
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methylidene-7-(2-methyl-6-phenoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-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 6-methylidene-7-(2-methyl-6-phenoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129223248) is 6-methylidene-7-(2-methyl-6-phenoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-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 6-methylidene-7-(2-methyl-6-phenoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-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 6-methylidene-7-(2-methyl-6-phenoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-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=c1[nH]c2c(C(=O)N[C@@H]3CCNC3)sc3nccc(c32)n1-c1ccc(Oc2ccccc2)nc1C.
What is the InChIKey of 6-methylidene-7-(2-methyl-6-phenoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-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 CZQKBPFDWPSAER-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H24N6O2S/c1-15-19(8-9-21(29-15)34-18-6-4-3-5-7-18)32-16(2)30-23-22-20(32)11-13-28-26(22)35-24(23)25(33)31-17-10-12-27-14-17/h3-9,11,13,17,27,30H,2,10,12,14H2,1H3,(H,31,33)/t17-/m1/s1.
What are the key properties of 6-methylidene-7-(2-methyl-6-phenoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
6-methylidene-7-(2-methyl-6-phenoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-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 484.59 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-7-(2-methyl-6-phenoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-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 129223248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).