but-1-yne;2-[(Z)-ethylideneamino]-8-morpholin-4-yl-4-phenylmethoxy-1H-isoquinoline-3-carboxylic acid

C27H31N3O4 — CID 177153281

IUPACbut-1-yne;2-[(Z)-ethylideneamino]-8-morpholin-4-yl-4-phenylmethoxy-1H-isoquinoline-3-carboxylic acid
SMILESC#CCC.C/C=N\N1Cc2c(cccc2N2CCOCC2)C(OCc2ccccc2)=C1C(=O)O
InChIInChI=1S/C23H25N3O4.C4H6/c1-2-24-26-15-19-18(9-6-10-20(19)25-11-13-29-14-12-25)22(21(26)23(27)28)30-16-17-7-4-3-5-8-17;1-3-4-2/h2-10H,11-16H2,1H3,(H,27,28);1H,4H2,2H3/b24-2-;
InChIKeyYHXFZYCNCRJQBM-XKAFHWCDSA-N
MW461.56 g/mol
LogP4.34
Rot. Bonds6

About but-1-yne;2-[(Z)-ethylideneamino]-8-morpholin-4-yl-4-phenylmethoxy-1H-isoquinoline-3-carboxylic acid

but-1-yne;2-[(Z)-ethylideneamino]-8-morpholin-4-yl-4-phenylmethoxy-1H-isoquinoline-3-carboxylic acid (PubChem CID 177153281) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is but-1-yne;2-[(Z)-ethylideneamino]-8-morpholin-4-yl-4-phenylmethoxy-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Namebut-1-yne;2-[(Z)-ethylideneamino]-8-morpholin-4-yl-4-phenylmethoxy-1H-isoquinoline-3-carboxylic acid
PubChem CID177153281
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Namebut-1-yne;2-[(Z)-ethylideneamino]-8-morpholin-4-yl-4-phenylmethoxy-1H-isoquinoline-3-carboxylic acid
SMILESC#CCC.C/C=N\N1Cc2c(cccc2N2CCOCC2)C(OCc2ccccc2)=C1C(=O)O
InChIInChI=1S/C23H25N3O4.C4H6/c1-2-24-26-15-19-18(9-6-10-20(19)25-11-13-29-14-12-25)22(21(26)23(27)28)30-16-17-7-4-3-5-8-17;1-3-4-2/h2-10H,11-16H2,1H3,(H,27,28);1H,4H2,2H3/b24-2-;
InChIKeyYHXFZYCNCRJQBM-XKAFHWCDSA-N
XLogP4.34
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
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-[(Z)-ethylideneamino]-8-morpholin-4-yl-4-phenylmethoxy-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of but-1-yne;2-[(Z)-ethylideneamino]-8-morpholin-4-yl-4-phenylmethoxy-1H-isoquinoline-3-carboxylic acid (CID 177153281) is but-1-yne;2-[(Z)-ethylideneamino]-8-morpholin-4-yl-4-phenylmethoxy-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for but-1-yne;2-[(Z)-ethylideneamino]-8-morpholin-4-yl-4-phenylmethoxy-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for but-1-yne;2-[(Z)-ethylideneamino]-8-morpholin-4-yl-4-phenylmethoxy-1H-isoquinoline-3-carboxylic acid is C#CCC.C/C=N\N1Cc2c(cccc2N2CCOCC2)C(OCc2ccccc2)=C1C(=O)O.
What is the InChIKey of but-1-yne;2-[(Z)-ethylideneamino]-8-morpholin-4-yl-4-phenylmethoxy-1H-isoquinoline-3-carboxylic acid?
The InChIKey is YHXFZYCNCRJQBM-XKAFHWCDSA-N. The full InChI is InChI=1S/C23H25N3O4.C4H6/c1-2-24-26-15-19-18(9-6-10-20(19)25-11-13-29-14-12-25)22(21(26)23(27)28)30-16-17-7-4-3-5-8-17;1-3-4-2/h2-10H,11-16H2,1H3,(H,27,28);1H,4H2,2H3/b24-2-;.
What are the key properties of but-1-yne;2-[(Z)-ethylideneamino]-8-morpholin-4-yl-4-phenylmethoxy-1H-isoquinoline-3-carboxylic acid?
but-1-yne;2-[(Z)-ethylideneamino]-8-morpholin-4-yl-4-phenylmethoxy-1H-isoquinoline-3-carboxylic acid has a molecular weight of 461.56 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;2-[(Z)-ethylideneamino]-8-morpholin-4-yl-4-phenylmethoxy-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 177153281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).