but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;propane

C32H38N4O4 — CID 177153765

IUPACbut-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;propane
SMILESC#CCC.C/C=N\N1Cc2c(C3=CN(c4ccccc4)CC=C3)cccc2C(O)=C1C(=O)NCC(=O)O.CCC
InChIInChI=1S/C25H24N4O4.C4H6.C3H8/c1-2-27-29-16-21-19(17-8-7-13-28(15-17)18-9-4-3-5-10-18)11-6-12-20(21)24(32)23(29)25(33)26-14-22(30)31;1-3-4-2;1-3-2/h2-12,15,32H,13-14,16H2,1H3,(H,26,33)(H,30,31);1H,4H2,2H3;3H2,1-2H3/b27-2-;;
InChIKeyZZGWHCRDKFWREP-FVOHEQRCSA-N
MW542.68 g/mol
LogP5.80
Rot. Bonds6

About but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;propane

but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;propane (PubChem CID 177153765) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;propane.

Molecular Properties

Compound Namebut-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;propane
PubChem CID177153765
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC Namebut-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;propane
SMILESC#CCC.C/C=N\N1Cc2c(C3=CN(c4ccccc4)CC=C3)cccc2C(O)=C1C(=O)NCC(=O)O.CCC
InChIInChI=1S/C25H24N4O4.C4H6.C3H8/c1-2-27-29-16-21-19(17-8-7-13-28(15-17)18-9-4-3-5-10-18)11-6-12-20(21)24(32)23(29)25(33)26-14-22(30)31;1-3-4-2;1-3-2/h2-12,15,32H,13-14,16H2,1H3,(H,26,33)(H,30,31);1H,4H2,2H3;3H2,1-2H3/b27-2-;;
InChIKeyZZGWHCRDKFWREP-FVOHEQRCSA-N
XLogP5.80
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;propane?
The IUPAC name of but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;propane (CID 177153765) is but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;propane.
What is the SMILES notation for but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;propane?
The canonical SMILES for but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;propane is C#CCC.C/C=N\N1Cc2c(C3=CN(c4ccccc4)CC=C3)cccc2C(O)=C1C(=O)NCC(=O)O.CCC.
What is the InChIKey of but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;propane?
The InChIKey is ZZGWHCRDKFWREP-FVOHEQRCSA-N. The full InChI is InChI=1S/C25H24N4O4.C4H6.C3H8/c1-2-27-29-16-21-19(17-8-7-13-28(15-17)18-9-4-3-5-10-18)11-6-12-20(21)24(32)23(29)25(33)26-14-22(30)31;1-3-4-2;1-3-2/h2-12,15,32H,13-14,16H2,1H3,(H,26,33)(H,30,31);1H,4H2,2H3;3H2,1-2H3/b27-2-;;.
What are the key properties of but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;propane?
but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;propane has a molecular weight of 542.68 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;propane is sourced from PubChem (CID 177153765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).