7-propan-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C28H33N3OS — CID 46340752

IUPAC7-propan-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCC(C)C1c2cccn2-c2sc3c(c2CN1C(=O)Nc1cccc2c1CCCC2)CCCC3
InChIInChI=1S/C28H33N3OS/c1-18(2)26-24-14-8-16-30(24)27-22(21-12-5-6-15-25(21)33-27)17-31(26)28(32)29-23-13-7-10-19-9-3-4-11-20(19)23/h7-8,10,13-14,16,18,26H,3-6,9,11-12,15,17H2,1-2H3,(H,29,32)
InChIKeyBEAWGDKBSSHMEO-UHFFFAOYSA-N
MW459.66 g/mol
LogP7.04
Rot. Bonds2

About 7-propan-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

7-propan-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 46340752) has the molecular formula C28H33N3OS and a molecular weight of 459.66 g/mol. Its IUPAC name is 7-propan-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound Name7-propan-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID46340752
Molecular FormulaC28H33N3OS
Molecular Weight459.66 g/mol
Exact Mass459.23
IUPAC Name7-propan-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCC(C)C1c2cccn2-c2sc3c(c2CN1C(=O)Nc1cccc2c1CCCC2)CCCC3
InChIInChI=1S/C28H33N3OS/c1-18(2)26-24-14-8-16-30(24)27-22(21-12-5-6-15-25(21)33-27)17-31(26)28(32)29-23-13-7-10-19-9-3-4-11-20(19)23/h7-8,10,13-14,16,18,26H,3-6,9,11-12,15,17H2,1-2H3,(H,29,32)
InChIKeyBEAWGDKBSSHMEO-UHFFFAOYSA-N
XLogP7.04
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-propan-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of 7-propan-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 46340752) is 7-propan-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for 7-propan-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for 7-propan-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CC(C)C1c2cccn2-c2sc3c(c2CN1C(=O)Nc1cccc2c1CCCC2)CCCC3.
What is the InChIKey of 7-propan-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is BEAWGDKBSSHMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3OS/c1-18(2)26-24-14-8-16-30(24)27-22(21-12-5-6-15-25(21)33-27)17-31(26)28(32)29-23-13-7-10-19-9-3-4-11-20(19)23/h7-8,10,13-14,16,18,26H,3-6,9,11-12,15,17H2,1-2H3,(H,29,32).
What are the key properties of 7-propan-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
7-propan-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 459.66 g/mol, XLogP of 7.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 46340752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).