methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C23H28ClN5O4S — CID 138479227

IUPACmethyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cn4cc(Cl)cn4)n3C3CCS(=O)(=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C23H28ClN5O4S/c1-14(11-27-12-16(24)10-25-27)22-26-21-18-5-4-15(2)28(23(30)33-3)19(18)6-7-20(21)29(22)17-8-9-34(31,32)13-17/h6-7,10,12,14-15,17H,4-5,8-9,11,13H2,1-3H3/t14?,15-,17?/m0/s1
InChIKeyLLTGKHJAYRSNRG-CKDBGZEDSA-N
MW506.03 g/mol
LogP3.96
Rot. Bonds4

About methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479227) has the molecular formula C23H28ClN5O4S and a molecular weight of 506.03 g/mol. Its IUPAC name is methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479227
Molecular FormulaC23H28ClN5O4S
Molecular Weight506.03 g/mol
Exact Mass505.16
IUPAC Namemethyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cn4cc(Cl)cn4)n3C3CCS(=O)(=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C23H28ClN5O4S/c1-14(11-27-12-16(24)10-25-27)22-26-21-18-5-4-15(2)28(23(30)33-3)19(18)6-7-20(21)29(22)17-8-9-34(31,32)13-17/h6-7,10,12,14-15,17H,4-5,8-9,11,13H2,1-3H3/t14?,15-,17?/m0/s1
InChIKeyLLTGKHJAYRSNRG-CKDBGZEDSA-N
XLogP3.96
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.03
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479227) is methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(C(C)Cn4cc(Cl)cn4)n3C3CCS(=O)(=O)C3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is LLTGKHJAYRSNRG-CKDBGZEDSA-N. The full InChI is InChI=1S/C23H28ClN5O4S/c1-14(11-27-12-16(24)10-25-27)22-26-21-18-5-4-15(2)28(23(30)33-3)19(18)6-7-20(21)29(22)17-8-9-34(31,32)13-17/h6-7,10,12,14-15,17H,4-5,8-9,11,13H2,1-3H3/t14?,15-,17?/m0/s1.
What are the key properties of methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 506.03 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).