[2-[4-[[5-[(2-chlorophenyl)methyl]-3-methoxy-1-methyl-4-oxopyrrolo[3,2-c]quinoline-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate

C30H31ClN4O6 — CID 66891712

IUPAC[2-[4-[[5-[(2-chlorophenyl)methyl]-3-methoxy-1-methyl-4-oxopyrrolo[3,2-c]quinoline-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate
SMILESCOc1c(C(=O)NC2CCN(C(=O)COC(C)=O)CC2)n(C)c2c1c(=O)n(Cc1ccccc1Cl)c1ccccc21
InChIInChI=1S/C30H31ClN4O6/c1-18(36)41-17-24(37)34-14-12-20(13-15-34)32-29(38)27-28(40-3)25-26(33(27)2)21-9-5-7-11-23(21)35(30(25)39)16-19-8-4-6-10-22(19)31/h4-11,20H,12-17H2,1-3H3,(H,32,38)
InChIKeyBZOMUTTWOBBHIZ-UHFFFAOYSA-N
MW579.05 g/mol
LogP3.49
Rot. Bonds7

About [2-[4-[[5-[(2-chlorophenyl)methyl]-3-methoxy-1-methyl-4-oxopyrrolo[3,2-c]quinoline-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate

[2-[4-[[5-[(2-chlorophenyl)methyl]-3-methoxy-1-methyl-4-oxopyrrolo[3,2-c]quinoline-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate (PubChem CID 66891712) has the molecular formula C30H31ClN4O6 and a molecular weight of 579.05 g/mol. Its IUPAC name is [2-[4-[[5-[(2-chlorophenyl)methyl]-3-methoxy-1-methyl-4-oxopyrrolo[3,2-c]quinoline-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-[[5-[(2-chlorophenyl)methyl]-3-methoxy-1-methyl-4-oxopyrrolo[3,2-c]quinoline-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate
PubChem CID66891712
Molecular FormulaC30H31ClN4O6
Molecular Weight579.05 g/mol
Exact Mass578.19
IUPAC Name[2-[4-[[5-[(2-chlorophenyl)methyl]-3-methoxy-1-methyl-4-oxopyrrolo[3,2-c]quinoline-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate
SMILESCOc1c(C(=O)NC2CCN(C(=O)COC(C)=O)CC2)n(C)c2c1c(=O)n(Cc1ccccc1Cl)c1ccccc21
InChIInChI=1S/C30H31ClN4O6/c1-18(36)41-17-24(37)34-14-12-20(13-15-34)32-29(38)27-28(40-3)25-26(33(27)2)21-9-5-7-11-23(21)35(30(25)39)16-19-8-4-6-10-22(19)31/h4-11,20H,12-17H2,1-3H3,(H,32,38)
InChIKeyBZOMUTTWOBBHIZ-UHFFFAOYSA-N
XLogP3.49
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.05
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[4-[[5-[(2-chlorophenyl)methyl]-3-methoxy-1-methyl-4-oxopyrrolo[3,2-c]quinoline-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[[5-[(2-chlorophenyl)methyl]-3-methoxy-1-methyl-4-oxopyrrolo[3,2-c]quinoline-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[4-[[5-[(2-chlorophenyl)methyl]-3-methoxy-1-methyl-4-oxopyrrolo[3,2-c]quinoline-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate (CID 66891712) is [2-[4-[[5-[(2-chlorophenyl)methyl]-3-methoxy-1-methyl-4-oxopyrrolo[3,2-c]quinoline-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-[[5-[(2-chlorophenyl)methyl]-3-methoxy-1-methyl-4-oxopyrrolo[3,2-c]quinoline-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-[[5-[(2-chlorophenyl)methyl]-3-methoxy-1-methyl-4-oxopyrrolo[3,2-c]quinoline-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate is COc1c(C(=O)NC2CCN(C(=O)COC(C)=O)CC2)n(C)c2c1c(=O)n(Cc1ccccc1Cl)c1ccccc21.
What is the InChIKey of [2-[4-[[5-[(2-chlorophenyl)methyl]-3-methoxy-1-methyl-4-oxopyrrolo[3,2-c]quinoline-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate?
The InChIKey is BZOMUTTWOBBHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O6/c1-18(36)41-17-24(37)34-14-12-20(13-15-34)32-29(38)27-28(40-3)25-26(33(27)2)21-9-5-7-11-23(21)35(30(25)39)16-19-8-4-6-10-22(19)31/h4-11,20H,12-17H2,1-3H3,(H,32,38).
What are the key properties of [2-[4-[[5-[(2-chlorophenyl)methyl]-3-methoxy-1-methyl-4-oxopyrrolo[3,2-c]quinoline-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate?
[2-[4-[[5-[(2-chlorophenyl)methyl]-3-methoxy-1-methyl-4-oxopyrrolo[3,2-c]quinoline-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate has a molecular weight of 579.05 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[5-[(2-chlorophenyl)methyl]-3-methoxy-1-methyl-4-oxopyrrolo[3,2-c]quinoline-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 66891712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).