14-(3-chlorophenyl)-15-[2-(dimethylamino)ethylamino]-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one

C25H28ClN5O2S — CID 4889414

IUPAC14-(3-chlorophenyl)-15-[2-(dimethylamino)ethylamino]-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
SMILESCc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(NCCN(C)C)nc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C25H28ClN5O2S/c1-14-18-13-33-25(2,3)12-17(18)19-20-21(34-22(19)28-14)23(32)31(16-8-6-7-15(26)11-16)24(29-20)27-9-10-30(4)5/h6-8,11H,9-10,12-13H2,1-5H3,(H,27,29)
InChIKeyADXARCXDEYSJEG-UHFFFAOYSA-N
MW498.05 g/mol
LogP4.78
Rot. Bonds5

About 14-(3-chlorophenyl)-15-[2-(dimethylamino)ethylamino]-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one

14-(3-chlorophenyl)-15-[2-(dimethylamino)ethylamino]-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one (PubChem CID 4889414) has the molecular formula C25H28ClN5O2S and a molecular weight of 498.05 g/mol. Its IUPAC name is 14-(3-chlorophenyl)-15-[2-(dimethylamino)ethylamino]-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one.

Molecular Properties

Compound Name14-(3-chlorophenyl)-15-[2-(dimethylamino)ethylamino]-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
PubChem CID4889414
Molecular FormulaC25H28ClN5O2S
Molecular Weight498.05 g/mol
Exact Mass497.17
IUPAC Name14-(3-chlorophenyl)-15-[2-(dimethylamino)ethylamino]-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
SMILESCc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(NCCN(C)C)nc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C25H28ClN5O2S/c1-14-18-13-33-25(2,3)12-17(18)19-20-21(34-22(19)28-14)23(32)31(16-8-6-7-15(26)11-16)24(29-20)27-9-10-30(4)5/h6-8,11H,9-10,12-13H2,1-5H3,(H,27,29)
InChIKeyADXARCXDEYSJEG-UHFFFAOYSA-N
XLogP4.78
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 14-(3-chlorophenyl)-15-[2-(dimethylamino)ethylamino]-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(3-chlorophenyl)-15-[2-(dimethylamino)ethylamino]-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
The IUPAC name of 14-(3-chlorophenyl)-15-[2-(dimethylamino)ethylamino]-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one (CID 4889414) is 14-(3-chlorophenyl)-15-[2-(dimethylamino)ethylamino]-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one.
What is the SMILES notation for 14-(3-chlorophenyl)-15-[2-(dimethylamino)ethylamino]-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
The canonical SMILES for 14-(3-chlorophenyl)-15-[2-(dimethylamino)ethylamino]-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one is Cc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(NCCN(C)C)nc3c2c2c1COC(C)(C)C2.
What is the InChIKey of 14-(3-chlorophenyl)-15-[2-(dimethylamino)ethylamino]-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
The InChIKey is ADXARCXDEYSJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2S/c1-14-18-13-33-25(2,3)12-17(18)19-20-21(34-22(19)28-14)23(32)31(16-8-6-7-15(26)11-16)24(29-20)27-9-10-30(4)5/h6-8,11H,9-10,12-13H2,1-5H3,(H,27,29).
What are the key properties of 14-(3-chlorophenyl)-15-[2-(dimethylamino)ethylamino]-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
14-(3-chlorophenyl)-15-[2-(dimethylamino)ethylamino]-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one has a molecular weight of 498.05 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-chlorophenyl)-15-[2-(dimethylamino)ethylamino]-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one is sourced from PubChem (CID 4889414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).