4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene

C20H17NS — CID 71023355

IUPAC4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene
SMILESCc1cc2c(s1)C(C)(C)c1cccc3c4ccccc4n-2c13
InChIInChI=1S/C20H17NS/c1-12-11-17-19(22-12)20(2,3)15-9-6-8-14-13-7-4-5-10-16(13)21(17)18(14)15/h4-11H,1-3H3
InChIKeyLMKZYGDHKIYRLQ-UHFFFAOYSA-N
MW303.43 g/mol
LogP5.79
Rot. Bonds

About 4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene

4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene (PubChem CID 71023355) has the molecular formula C20H17NS and a molecular weight of 303.43 g/mol. Its IUPAC name is 4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene.

Molecular Properties

Compound Name4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene
PubChem CID71023355
Molecular FormulaC20H17NS
Molecular Weight303.43 g/mol
Exact Mass303.11
IUPAC Name4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene
SMILESCc1cc2c(s1)C(C)(C)c1cccc3c4ccccc4n-2c13
InChIInChI=1S/C20H17NS/c1-12-11-17-19(22-12)20(2,3)15-9-6-8-14-13-7-4-5-10-16(13)21(17)18(14)15/h4-11H,1-3H3
InChIKeyLMKZYGDHKIYRLQ-UHFFFAOYSA-N
XLogP5.79
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.43
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene with MolForge

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Related Compounds

13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 12555402
4,7,7-trimethyl-10,15-diphenyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
CID 123884726
5-carbazol-9-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67325809
4,7,7-trimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene
CID 123182075
7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene
CID 71023200
17-[5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-4H-1,2,4-triazol-3-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 146431256
15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
CID 71023269
4-bromo-7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene
CID 71023324
16-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 135245562
ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 158101812
13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892912
5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 171084620

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene?
The IUPAC name of 4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene (CID 71023355) is 4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene.
What is the SMILES notation for 4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene?
The canonical SMILES for 4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene is Cc1cc2c(s1)C(C)(C)c1cccc3c4ccccc4n-2c13.
What is the InChIKey of 4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene?
The InChIKey is LMKZYGDHKIYRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NS/c1-12-11-17-19(22-12)20(2,3)15-9-6-8-14-13-7-4-5-10-16(13)21(17)18(14)15/h4-11H,1-3H3.
What are the key properties of 4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene?
4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene has a molecular weight of 303.43 g/mol, XLogP of 5.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene is sourced from PubChem (CID 71023355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).