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

C24H20N6O3S — CID 130475156

IUPAC6-oxo-7-(6-phenoxy-3-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESO=C(NC1CCNC1)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C24H20N6O3S/c31-22(28-14-8-10-25-12-14)21-20-19-17(9-11-26-23(19)34-21)30(24(32)29-20)15-6-7-18(27-13-15)33-16-4-2-1-3-5-16/h1-7,9,11,13-14,25H,8,10,12H2,(H,28,31)(H,29,32)
InChIKeyJXLLXHBUBPMHAB-UHFFFAOYSA-N
MW472.53 g/mol
LogP4.26
Rot. Bonds5

About 6-oxo-7-(6-phenoxy-3-pyridinyl)-N-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-oxo-7-(6-phenoxy-3-pyridinyl)-N-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 130475156) has the molecular formula C24H20N6O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is 6-oxo-7-(6-phenoxy-3-pyridinyl)-N-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-oxo-7-(6-phenoxy-3-pyridinyl)-N-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 CID130475156
Molecular FormulaC24H20N6O3S
Molecular Weight472.53 g/mol
Exact Mass472.13
IUPAC Name6-oxo-7-(6-phenoxy-3-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESO=C(NC1CCNC1)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C24H20N6O3S/c31-22(28-14-8-10-25-12-14)21-20-19-17(9-11-26-23(19)34-21)30(24(32)29-20)15-6-7-18(27-13-15)33-16-4-2-1-3-5-16/h1-7,9,11,13-14,25H,8,10,12H2,(H,28,31)(H,29,32)
InChIKeyJXLLXHBUBPMHAB-UHFFFAOYSA-N
XLogP4.26
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R,4R)-3-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223255
7-(3-methyl-4-phenoxyphenyl)-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475105
6-oxo-7-(2-phenyl-4-pyridinyl)-N-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 130474991
N-cyclopentyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234035
7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129219953
N-[(3R)-3-[1-[6-oxo-7-(6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]ethenylamino]cyclopentyl]prop-2-enamide
CID 134600337
7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220738
N-[(1R,2R)-2-hydroxycyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233743
6-oxo-N-[(3R)-piperidin-3-yl]-7-(3-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129219907
7-[4-(dimethylamino)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220090
N-[(4S)-4-methoxypyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223011
N-[(3S)-1-benzylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220417

Frequently Asked Questions

What is the IUPAC name of 6-oxo-7-(6-phenoxy-3-pyridinyl)-N-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-oxo-7-(6-phenoxy-3-pyridinyl)-N-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 130475156) is 6-oxo-7-(6-phenoxy-3-pyridinyl)-N-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-oxo-7-(6-phenoxy-3-pyridinyl)-N-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-oxo-7-(6-phenoxy-3-pyridinyl)-N-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 O=C(NC1CCNC1)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)nc1.
What is the InChIKey of 6-oxo-7-(6-phenoxy-3-pyridinyl)-N-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 JXLLXHBUBPMHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3S/c31-22(28-14-8-10-25-12-14)21-20-19-17(9-11-26-23(19)34-21)30(24(32)29-20)15-6-7-18(27-13-15)33-16-4-2-1-3-5-16/h1-7,9,11,13-14,25H,8,10,12H2,(H,28,31)(H,29,32).
What are the key properties of 6-oxo-7-(6-phenoxy-3-pyridinyl)-N-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-oxo-7-(6-phenoxy-3-pyridinyl)-N-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 472.53 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-7-(6-phenoxy-3-pyridinyl)-N-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 130475156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).