2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[4-(oxan-4-ylamino)-1,2,3,6-tetrahydropyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid

C26H34F2N6O3 — CID 166982598

IUPAC2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[4-(oxan-4-ylamino)-1,2,3,6-tetrahydropyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCNC1)N1CCCc2cc(C(=C/N)/C=N/CC(=O)O)c(C(F)F)cc21
InChIInChI=1S/C26H34F2N6O3/c27-25(28)20-11-23-16(10-19(20)17(12-29)13-32-15-24(35)36)2-1-7-34(23)26(30)21-14-31-6-3-22(21)33-18-4-8-37-9-5-18/h10-13,18,25,30-31,33H,1-9,14-15,29H2,(H,35,36)/b17-12+,30-26+,32-13+
InChIKeyQXIRQTXHJXTOEQ-XMPLJAKSSA-N
MW516.59 g/mol
LogP2.83
Rot. Bonds8

About 2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[4-(oxan-4-ylamino)-1,2,3,6-tetrahydropyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid

2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[4-(oxan-4-ylamino)-1,2,3,6-tetrahydropyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid (PubChem CID 166982598) has the molecular formula C26H34F2N6O3 and a molecular weight of 516.59 g/mol. Its IUPAC name is 2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[4-(oxan-4-ylamino)-1,2,3,6-tetrahydropyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[4-(oxan-4-ylamino)-1,2,3,6-tetrahydropyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid
PubChem CID166982598
Molecular FormulaC26H34F2N6O3
Molecular Weight516.59 g/mol
Exact Mass516.27
IUPAC Name2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[4-(oxan-4-ylamino)-1,2,3,6-tetrahydropyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCNC1)N1CCCc2cc(C(=C/N)/C=N/CC(=O)O)c(C(F)F)cc21
InChIInChI=1S/C26H34F2N6O3/c27-25(28)20-11-23-16(10-19(20)17(12-29)13-32-15-24(35)36)2-1-7-34(23)26(30)21-14-31-6-3-22(21)33-18-4-8-37-9-5-18/h10-13,18,25,30-31,33H,1-9,14-15,29H2,(H,35,36)/b17-12+,30-26+,32-13+
InChIKeyQXIRQTXHJXTOEQ-XMPLJAKSSA-N
XLogP2.83
TPSA136.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[4-(oxan-4-ylamino)-1,2,3,6-tetrahydropyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid?
The IUPAC name of 2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[4-(oxan-4-ylamino)-1,2,3,6-tetrahydropyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid (CID 166982598) is 2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[4-(oxan-4-ylamino)-1,2,3,6-tetrahydropyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[4-(oxan-4-ylamino)-1,2,3,6-tetrahydropyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[4-(oxan-4-ylamino)-1,2,3,6-tetrahydropyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid is [H]/N=C(\C1=C(NC2CCOCC2)CCNC1)N1CCCc2cc(C(=C/N)/C=N/CC(=O)O)c(C(F)F)cc21.
What is the InChIKey of 2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[4-(oxan-4-ylamino)-1,2,3,6-tetrahydropyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid?
The InChIKey is QXIRQTXHJXTOEQ-XMPLJAKSSA-N. The full InChI is InChI=1S/C26H34F2N6O3/c27-25(28)20-11-23-16(10-19(20)17(12-29)13-32-15-24(35)36)2-1-7-34(23)26(30)21-14-31-6-3-22(21)33-18-4-8-37-9-5-18/h10-13,18,25,30-31,33H,1-9,14-15,29H2,(H,35,36)/b17-12+,30-26+,32-13+.
What are the key properties of 2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[4-(oxan-4-ylamino)-1,2,3,6-tetrahydropyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid?
2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[4-(oxan-4-ylamino)-1,2,3,6-tetrahydropyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid has a molecular weight of 516.59 g/mol, XLogP of 2.83, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[4-(oxan-4-ylamino)-1,2,3,6-tetrahydropyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid is sourced from PubChem (CID 166982598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).