13-acetyl-10-[3-(dimethylamino)propyl]-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one

C20H22N2O2S — CID 118001471

IUPAC13-acetyl-10-[3-(dimethylamino)propyl]-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one
SMILESCC(=O)c1cc2c3c4c(ccc3n(CCCN(C)C)c2s1)C(=O)CC4
InChIInChI=1S/C20H22N2O2S/c1-12(23)18-11-15-19-14-6-8-17(24)13(14)5-7-16(19)22(20(15)25-18)10-4-9-21(2)3/h5,7,11H,4,6,8-10H2,1-3H3
InChIKeyDVUOUNYHPUFQBP-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.14
Rot. Bonds5

About 13-acetyl-10-[3-(dimethylamino)propyl]-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one

13-acetyl-10-[3-(dimethylamino)propyl]-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one (PubChem CID 118001471) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 13-acetyl-10-[3-(dimethylamino)propyl]-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one.

Molecular Properties

Compound Name13-acetyl-10-[3-(dimethylamino)propyl]-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one
PubChem CID118001471
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name13-acetyl-10-[3-(dimethylamino)propyl]-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one
SMILESCC(=O)c1cc2c3c4c(ccc3n(CCCN(C)C)c2s1)C(=O)CC4
InChIInChI=1S/C20H22N2O2S/c1-12(23)18-11-15-19-14-6-8-17(24)13(14)5-7-16(19)22(20(15)25-18)10-4-9-21(2)3/h5,7,11H,4,6,8-10H2,1-3H3
InChIKeyDVUOUNYHPUFQBP-UHFFFAOYSA-N
XLogP4.14
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-acetyl-10-[3-(dimethylamino)propyl]-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-acetyl-10-[3-(dimethylamino)propyl]-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one?
The IUPAC name of 13-acetyl-10-[3-(dimethylamino)propyl]-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one (CID 118001471) is 13-acetyl-10-[3-(dimethylamino)propyl]-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one.
What is the SMILES notation for 13-acetyl-10-[3-(dimethylamino)propyl]-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one?
The canonical SMILES for 13-acetyl-10-[3-(dimethylamino)propyl]-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one is CC(=O)c1cc2c3c4c(ccc3n(CCCN(C)C)c2s1)C(=O)CC4.
What is the InChIKey of 13-acetyl-10-[3-(dimethylamino)propyl]-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one?
The InChIKey is DVUOUNYHPUFQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-12(23)18-11-15-19-14-6-8-17(24)13(14)5-7-16(19)22(20(15)25-18)10-4-9-21(2)3/h5,7,11H,4,6,8-10H2,1-3H3.
What are the key properties of 13-acetyl-10-[3-(dimethylamino)propyl]-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one?
13-acetyl-10-[3-(dimethylamino)propyl]-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one has a molecular weight of 354.48 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-acetyl-10-[3-(dimethylamino)propyl]-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one is sourced from PubChem (CID 118001471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).