14,14-dimethyl-4-pyridin-3-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C17H15N5OS — CID 948088

IUPAC14,14-dimethyl-4-pyridin-3-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCC1(C)Cc2c(sc3ncn4nc(-c5cccnc5)nc4c23)CO1
InChIInChI=1S/C17H15N5OS/c1-17(2)6-11-12(8-23-17)24-16-13(11)15-20-14(21-22(15)9-19-16)10-4-3-5-18-7-10/h3-5,7,9H,6,8H2,1-2H3
InChIKeyMVUPCTYRLQIINY-UHFFFAOYSA-N
MW337.41 g/mol
LogP3.25
Rot. Bonds1

About 14,14-dimethyl-4-pyridin-3-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

14,14-dimethyl-4-pyridin-3-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 948088) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 14,14-dimethyl-4-pyridin-3-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name14,14-dimethyl-4-pyridin-3-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID948088
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name14,14-dimethyl-4-pyridin-3-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCC1(C)Cc2c(sc3ncn4nc(-c5cccnc5)nc4c23)CO1
InChIInChI=1S/C17H15N5OS/c1-17(2)6-11-12(8-23-17)24-16-13(11)15-20-14(21-22(15)9-19-16)10-4-3-5-18-7-10/h3-5,7,9H,6,8H2,1-2H3
InChIKeyMVUPCTYRLQIINY-UHFFFAOYSA-N
XLogP3.25
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 14,14-dimethyl-4-pyridin-3-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-4-pyridin-3-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 14,14-dimethyl-4-pyridin-3-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 948088) is 14,14-dimethyl-4-pyridin-3-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 14,14-dimethyl-4-pyridin-3-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 14,14-dimethyl-4-pyridin-3-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CC1(C)Cc2c(sc3ncn4nc(-c5cccnc5)nc4c23)CO1.
What is the InChIKey of 14,14-dimethyl-4-pyridin-3-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is MVUPCTYRLQIINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-17(2)6-11-12(8-23-17)24-16-13(11)15-20-14(21-22(15)9-19-16)10-4-3-5-18-7-10/h3-5,7,9H,6,8H2,1-2H3.
What are the key properties of 14,14-dimethyl-4-pyridin-3-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
14,14-dimethyl-4-pyridin-3-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 337.41 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-4-pyridin-3-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 948088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).