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N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C27H32N6O3S — CID 155922723

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1cc(Oc2cccnc2)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCCN(C)C3)SC3NCCC1C23
InChIInChI=1S/C27H32N6O3S/c1-16-13-18(36-19-6-3-10-28-14-19)7-8-20(16)33-21-9-11-29-26-22(21)23(31-27(33)35)24(37-26)25(34)30-17-5-4-12-32(2)15-17/h3,6-8,10,13-14,17,21-22,26,29H,4-5,9,11-12,15H2,1-2H3,(H,30,34)(H,31,35)/t17-,21?,22?,26?/m1/s1
InChIKeyBXPCTOPZCQPHGC-WKBUCKLXSA-N
MW520.66 g/mol
LogP3.18
Rot. Bonds5

About N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922723) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155922723
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC NameN-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1cc(Oc2cccnc2)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCCN(C)C3)SC3NCCC1C23
InChIInChI=1S/C27H32N6O3S/c1-16-13-18(36-19-6-3-10-28-14-19)7-8-20(16)33-21-9-11-29-26-22(21)23(31-27(33)35)24(37-26)25(34)30-17-5-4-12-32(2)15-17/h3,6-8,10,13-14,17,21-22,26,29H,4-5,9,11-12,15H2,1-2H3,(H,30,34)(H,31,35)/t17-,21?,22?,26?/m1/s1
InChIKeyBXPCTOPZCQPHGC-WKBUCKLXSA-N
XLogP3.18
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922723) is N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is Cc1cc(Oc2cccnc2)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCCN(C)C3)SC3NCCC1C23.
What is the InChIKey of N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is BXPCTOPZCQPHGC-WKBUCKLXSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-16-13-18(36-19-6-3-10-28-14-19)7-8-20(16)33-21-9-11-29-26-22(21)23(31-27(33)35)24(37-26)25(34)30-17-5-4-12-32(2)15-17/h3,6-8,10,13-14,17,21-22,26,29H,4-5,9,11-12,15H2,1-2H3,(H,30,34)(H,31,35)/t17-,21?,22?,26?/m1/s1.
What are the key properties of N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 520.66 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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