13-(2-methoxy-3-pyridinyl)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide

C25H25N7O3S — CID 164547212

IUPAC13-(2-methoxy-3-pyridinyl)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
SMILESCOc1ncccc1-c1cn2nc3c4ncc(C(=O)NCCN5CCC[C@@H]5C)cc4[nH]c(=O)c3c2s1
InChIInChI=1S/C25H25N7O3S/c1-14-5-4-9-31(14)10-8-26-22(33)15-11-17-20(28-12-15)21-19(23(34)29-17)25-32(30-21)13-18(36-25)16-6-3-7-27-24(16)35-2/h3,6-7,11-14H,4-5,8-10H2,1-2H3,(H,26,33)(H,29,34)/t14-/m0/s1
InChIKeyQXLIYBWQOJDEFW-AWEZNQCLSA-N
MW503.59 g/mol
LogP3.07
Rot. Bonds6

About 13-(2-methoxy-3-pyridinyl)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide

13-(2-methoxy-3-pyridinyl)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide (PubChem CID 164547212) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 13-(2-methoxy-3-pyridinyl)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide.

Molecular Properties

Compound Name13-(2-methoxy-3-pyridinyl)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
PubChem CID164547212
Molecular FormulaC25H25N7O3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC Name13-(2-methoxy-3-pyridinyl)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
SMILESCOc1ncccc1-c1cn2nc3c4ncc(C(=O)NCCN5CCC[C@@H]5C)cc4[nH]c(=O)c3c2s1
InChIInChI=1S/C25H25N7O3S/c1-14-5-4-9-31(14)10-8-26-22(33)15-11-17-20(28-12-15)21-19(23(34)29-17)25-32(30-21)13-18(36-25)16-6-3-7-27-24(16)35-2/h3,6-7,11-14H,4-5,8-10H2,1-2H3,(H,26,33)(H,29,34)/t14-/m0/s1
InChIKeyQXLIYBWQOJDEFW-AWEZNQCLSA-N
XLogP3.07
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 13-(2-methoxy-3-pyridinyl)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(2-methoxy-3-pyridinyl)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
The IUPAC name of 13-(2-methoxy-3-pyridinyl)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide (CID 164547212) is 13-(2-methoxy-3-pyridinyl)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide.
What is the SMILES notation for 13-(2-methoxy-3-pyridinyl)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
The canonical SMILES for 13-(2-methoxy-3-pyridinyl)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide is COc1ncccc1-c1cn2nc3c4ncc(C(=O)NCCN5CCC[C@@H]5C)cc4[nH]c(=O)c3c2s1.
What is the InChIKey of 13-(2-methoxy-3-pyridinyl)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
The InChIKey is QXLIYBWQOJDEFW-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-14-5-4-9-31(14)10-8-26-22(33)15-11-17-20(28-12-15)21-19(23(34)29-17)25-32(30-21)13-18(36-25)16-6-3-7-27-24(16)35-2/h3,6-7,11-14H,4-5,8-10H2,1-2H3,(H,26,33)(H,29,34)/t14-/m0/s1.
What are the key properties of 13-(2-methoxy-3-pyridinyl)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
13-(2-methoxy-3-pyridinyl)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide has a molecular weight of 503.59 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-methoxy-3-pyridinyl)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide is sourced from PubChem (CID 164547212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).