ethyl 8-chloro-4-[2-[[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamoyloxy]ethyl-methylamino]-2-methylsulfanylquinoline-3-carboxylate

C36H40ClN5O4S — CID 6734993

IUPACethyl 8-chloro-4-[2-[[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamoyloxy]ethyl-methylamino]-2-methylsulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(SC)nc2c(Cl)cccc2c1N(C)CCOC(=O)NC1CCN(Cc2ccc3c(c2)c2ccccc2n3CC)C1
InChIInChI=1S/C36H40ClN5O4S/c1-5-42-29-13-8-7-10-25(29)27-20-23(14-15-30(27)42)21-41-17-16-24(22-41)38-36(44)46-19-18-40(3)33-26-11-9-12-28(37)32(26)39-34(47-4)31(33)35(43)45-6-2/h7-15,20,24H,5-6,16-19,21-22H2,1-4H3,(H,38,44)
InChIKeyLNQZCPNRKPCZJO-UHFFFAOYSA-N
MW674.27 g/mol
LogP7.35
Rot. Bonds11

About ethyl 8-chloro-4-[2-[[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamoyloxy]ethyl-methylamino]-2-methylsulfanylquinoline-3-carboxylate

ethyl 8-chloro-4-[2-[[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamoyloxy]ethyl-methylamino]-2-methylsulfanylquinoline-3-carboxylate (PubChem CID 6734993) has the molecular formula C36H40ClN5O4S and a molecular weight of 674.27 g/mol. Its IUPAC name is ethyl 8-chloro-4-[2-[[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamoyloxy]ethyl-methylamino]-2-methylsulfanylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-4-[2-[[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamoyloxy]ethyl-methylamino]-2-methylsulfanylquinoline-3-carboxylate
PubChem CID6734993
Molecular FormulaC36H40ClN5O4S
Molecular Weight674.27 g/mol
Exact Mass673.25
IUPAC Nameethyl 8-chloro-4-[2-[[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamoyloxy]ethyl-methylamino]-2-methylsulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(SC)nc2c(Cl)cccc2c1N(C)CCOC(=O)NC1CCN(Cc2ccc3c(c2)c2ccccc2n3CC)C1
InChIInChI=1S/C36H40ClN5O4S/c1-5-42-29-13-8-7-10-25(29)27-20-23(14-15-30(27)42)21-41-17-16-24(22-41)38-36(44)46-19-18-40(3)33-26-11-9-12-28(37)32(26)39-34(47-4)31(33)35(43)45-6-2/h7-15,20,24H,5-6,16-19,21-22H2,1-4H3,(H,38,44)
InChIKeyLNQZCPNRKPCZJO-UHFFFAOYSA-N
XLogP7.35
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.27
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-4-[2-[[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamoyloxy]ethyl-methylamino]-2-methylsulfanylquinoline-3-carboxylate?
The IUPAC name of ethyl 8-chloro-4-[2-[[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamoyloxy]ethyl-methylamino]-2-methylsulfanylquinoline-3-carboxylate (CID 6734993) is ethyl 8-chloro-4-[2-[[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamoyloxy]ethyl-methylamino]-2-methylsulfanylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-4-[2-[[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamoyloxy]ethyl-methylamino]-2-methylsulfanylquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-4-[2-[[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamoyloxy]ethyl-methylamino]-2-methylsulfanylquinoline-3-carboxylate is CCOC(=O)c1c(SC)nc2c(Cl)cccc2c1N(C)CCOC(=O)NC1CCN(Cc2ccc3c(c2)c2ccccc2n3CC)C1.
What is the InChIKey of ethyl 8-chloro-4-[2-[[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamoyloxy]ethyl-methylamino]-2-methylsulfanylquinoline-3-carboxylate?
The InChIKey is LNQZCPNRKPCZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN5O4S/c1-5-42-29-13-8-7-10-25(29)27-20-23(14-15-30(27)42)21-41-17-16-24(22-41)38-36(44)46-19-18-40(3)33-26-11-9-12-28(37)32(26)39-34(47-4)31(33)35(43)45-6-2/h7-15,20,24H,5-6,16-19,21-22H2,1-4H3,(H,38,44).
What are the key properties of ethyl 8-chloro-4-[2-[[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamoyloxy]ethyl-methylamino]-2-methylsulfanylquinoline-3-carboxylate?
ethyl 8-chloro-4-[2-[[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamoyloxy]ethyl-methylamino]-2-methylsulfanylquinoline-3-carboxylate has a molecular weight of 674.27 g/mol, XLogP of 7.35, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-4-[2-[[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamoyloxy]ethyl-methylamino]-2-methylsulfanylquinoline-3-carboxylate is sourced from PubChem (CID 6734993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).