5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid

C30H35N7O8 — CID 68600440

IUPAC5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3Cc4cnn(C)c4C3)c3ccccc3n2)CC1
InChIInChI=1S/C30H35N7O8/c1-3-44-30(43)36-12-10-35(11-13-36)29(42)22(8-9-27(39)40)33-28(41)23-14-25(20-6-4-5-7-21(20)32-23)45-18-26(38)37-16-19-15-31-34(2)24(19)17-37/h4-7,14-15,22H,3,8-13,16-18H2,1-2H3,(H,33,41)(H,39,40)
InChIKeyVOYXWHSVHWTPDR-UHFFFAOYSA-N
MW621.65 g/mol
LogP1.15
Rot. Bonds10

About 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 68600440) has the molecular formula C30H35N7O8 and a molecular weight of 621.65 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID68600440
Molecular FormulaC30H35N7O8
Molecular Weight621.65 g/mol
Exact Mass621.25
IUPAC Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3Cc4cnn(C)c4C3)c3ccccc3n2)CC1
InChIInChI=1S/C30H35N7O8/c1-3-44-30(43)36-12-10-35(11-13-36)29(42)22(8-9-27(39)40)33-28(41)23-14-25(20-6-4-5-7-21(20)32-23)45-18-26(38)37-16-19-15-31-34(2)24(19)17-37/h4-7,14-15,22H,3,8-13,16-18H2,1-2H3,(H,33,41)(H,39,40)
InChIKeyVOYXWHSVHWTPDR-UHFFFAOYSA-N
XLogP1.15
TPSA176.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.65
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22017501
4-[[4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68598717
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
CID 68599979
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68598095
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 25176002
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68598187
4-[[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68599625
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68600421
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68601786
4-[[4-[2-[(7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68599382
4-[[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68602902
4-[[4-[2-[(6aS)-3-methoxy-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68598537

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid (CID 68600440) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3Cc4cnn(C)c4C3)c3ccccc3n2)CC1.
What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is VOYXWHSVHWTPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O8/c1-3-44-30(43)36-12-10-35(11-13-36)29(42)22(8-9-27(39)40)33-28(41)23-14-25(20-6-4-5-7-21(20)32-23)45-18-26(38)37-16-19-15-31-34(2)24(19)17-37/h4-7,14-15,22H,3,8-13,16-18H2,1-2H3,(H,33,41)(H,39,40).
What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 621.65 g/mol, XLogP of 1.15, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 68600440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).