2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-(1-pyridin-2-ylethyl)imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide

About 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-(1-pyridin-2-ylethyl)imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide

2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-(1-pyridin-2-ylethyl)imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide (PubChem CID 129177547) has the molecular formula C48H48ClN11O6S and a molecular weight of 942.50 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-(1-pyridin-2-ylethyl)imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide.

Molecular Properties

Compound Name	2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-(1-pyridin-2-ylethyl)imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide
PubChem CID	129177547
Molecular Formula	C48H48ClN11O6S
Molecular Weight	942.50 g/mol
Exact Mass	941.32
IUPAC Name	2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-(1-pyridin-2-ylethyl)imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide
SMILES	COc1cc2c(cc1-c1c(C)noc1C)ncc1c2n(C(C)c2ccccn2)c(=O)n1CC(=O)NCCOCCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChI	InChI=1S/C48H48ClN11O6S/c1-25-29(5)67-47-42(25)44(31-11-13-32(49)14-12-31)54-37(46-56-55-30(6)60(46)47)22-40(61)51-16-18-65-19-17-52-41(62)24-58-38-23-53-36-20-34(43-26(2)57-66-28(43)4)39(64-7)21-33(36)45(38)59(48(58)63)27(3)35-10-8-9-15-50-35/h8-15,20-21,23,27,37H,16-19,22,24H2,1-7H3,(H,51,61)(H,52,62)
InChIKey	WOHDSOWPKUZJTL-UHFFFAOYSA-N
XLogP	7.09
TPSA	198.47 Å²
H-Bond Donors	2
H-Bond Acceptors	16
Rotatable Bonds	15
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.50
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-(1-pyridin-2-ylethyl)imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide?

The IUPAC name of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-(1-pyridin-2-ylethyl)imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide (CID 129177547) is 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-(1-pyridin-2-ylethyl)imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-(1-pyridin-2-ylethyl)imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide?

The canonical SMILES for 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-(1-pyridin-2-ylethyl)imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide is COc1cc2c(cc1-c1c(C)noc1C)ncc1c2n(C(C)c2ccccn2)c(=O)n1CC(=O)NCCOCCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-(1-pyridin-2-ylethyl)imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide?

The InChIKey is WOHDSOWPKUZJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48ClN11O6S/c1-25-29(5)67-47-42(25)44(31-11-13-32(49)14-12-31)54-37(46-56-55-30(6)60(46)47)22-40(61)51-16-18-65-19-17-52-41(62)24-58-38-23-53-36-20-34(43-26(2)57-66-28(43)4)39(64-7)21-33(36)45(38)59(48(58)63)27(3)35-10-8-9-15-50-35/h8-15,20-21,23,27,37H,16-19,22,24H2,1-7H3,(H,51,61)(H,52,62).

What are the key properties of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-(1-pyridin-2-ylethyl)imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide?

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-(1-pyridin-2-ylethyl)imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide is sourced from PubChem (CID 129177547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).