(3S)-3-[[2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid

C25H32N4O6 — CID 10743472

IUPAC(3S)-3-[[2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid
SMILESC#C[C@H](CC(=O)O)NC(=O)CN1CCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2C1=O
InChIInChI=1S/C25H32N4O6/c1-5-18(14-22(31)32)26-21(30)16-29-9-8-17-6-7-19(15-20(17)23(29)33)27-10-12-28(13-11-27)24(34)35-25(2,3)4/h1,6-7,15,18H,8-14,16H2,2-4H3,(H,26,30)(H,31,32)/t18-/m1/s1
InChIKeyLVBOTGIJOJFJBY-GOSISDBHSA-N
MW484.55 g/mol
LogP1.33
Rot. Bonds6

About (3S)-3-[[2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid

(3S)-3-[[2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid (PubChem CID 10743472) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is (3S)-3-[[2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid
PubChem CID10743472
Molecular FormulaC25H32N4O6
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Name(3S)-3-[[2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid
SMILESC#C[C@H](CC(=O)O)NC(=O)CN1CCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2C1=O
InChIInChI=1S/C25H32N4O6/c1-5-18(14-22(31)32)26-21(30)16-29-9-8-17-6-7-19(15-20(17)23(29)33)27-10-12-28(13-11-27)24(34)35-25(2,3)4/h1,6-7,15,18H,8-14,16H2,2-4H3,(H,26,30)(H,31,32)/t18-/m1/s1
InChIKeyLVBOTGIJOJFJBY-GOSISDBHSA-N
XLogP1.33
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[[2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid with MolForge

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Related Compounds

tert-butyl 4-[2-[2-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazine-1-carboxylate
CID 86751218
tert-butyl 4-(2-butanoyloxy-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazine-1-carboxylate
CID 67646561
tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate
CID 10735270
tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate
CID 169302275
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
tert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate
CID 141447741
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid
CID 10596374
tert-butyl 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate
CID 118525539
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid?
The IUPAC name of (3S)-3-[[2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid (CID 10743472) is (3S)-3-[[2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid.
What is the SMILES notation for (3S)-3-[[2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid?
The canonical SMILES for (3S)-3-[[2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid is C#C[C@H](CC(=O)O)NC(=O)CN1CCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2C1=O.
What is the InChIKey of (3S)-3-[[2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid?
The InChIKey is LVBOTGIJOJFJBY-GOSISDBHSA-N. The full InChI is InChI=1S/C25H32N4O6/c1-5-18(14-22(31)32)26-21(30)16-29-9-8-17-6-7-19(15-20(17)23(29)33)27-10-12-28(13-11-27)24(34)35-25(2,3)4/h1,6-7,15,18H,8-14,16H2,2-4H3,(H,26,30)(H,31,32)/t18-/m1/s1.
What are the key properties of (3S)-3-[[2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid?
(3S)-3-[[2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid has a molecular weight of 484.55 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid is sourced from PubChem (CID 10743472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).