N-[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]-6-methoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide;1,1,1-trifluoropropane

C29H37F3N6O3 — CID 155700448

IUPACN-[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]-6-methoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.[H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(=O)C(C)C)C3)n1)N1CCCC/C1=N\[H]
InChIInChI=1S/C26H32N6O3.C3H5F3/c1-16(2)26(34)31-12-10-17-14-21(35-3)19(13-18(17)15-31)25(33)30-23-9-6-7-20(29-23)24(28)32-11-5-4-8-22(32)27;1-2-3(4,5)6/h6-7,9,13-14,16,27-28H,4-5,8,10-12,15H2,1-3H3,(H,29,30,33);2H2,1H3/b27-22+,28-24-;
InChIKeyGFDGLPPJBHGCNF-ZTRVVTFESA-N
MW574.65 g/mol
LogP5.63
Rot. Bonds5

About N-[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]-6-methoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide;1,1,1-trifluoropropane

N-[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]-6-methoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide;1,1,1-trifluoropropane (PubChem CID 155700448) has the molecular formula C29H37F3N6O3 and a molecular weight of 574.65 g/mol. Its IUPAC name is N-[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]-6-methoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide;1,1,1-trifluoropropane.

Molecular Properties

Compound NameN-[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]-6-methoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide;1,1,1-trifluoropropane
PubChem CID155700448
Molecular FormulaC29H37F3N6O3
Molecular Weight574.65 g/mol
Exact Mass574.29
IUPAC NameN-[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]-6-methoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.[H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(=O)C(C)C)C3)n1)N1CCCC/C1=N\[H]
InChIInChI=1S/C26H32N6O3.C3H5F3/c1-16(2)26(34)31-12-10-17-14-21(35-3)19(13-18(17)15-31)25(33)30-23-9-6-7-20(29-23)24(28)32-11-5-4-8-22(32)27;1-2-3(4,5)6/h6-7,9,13-14,16,27-28H,4-5,8,10-12,15H2,1-3H3,(H,29,30,33);2H2,1H3/b27-22+,28-24-;
InChIKeyGFDGLPPJBHGCNF-ZTRVVTFESA-N
XLogP5.63
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N-[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]-6-methoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide;1,1,1-trifluoropropane?
The IUPAC name of N-[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]-6-methoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide;1,1,1-trifluoropropane (CID 155700448) is N-[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]-6-methoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide;1,1,1-trifluoropropane.
What is the SMILES notation for N-[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]-6-methoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide;1,1,1-trifluoropropane?
The canonical SMILES for N-[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]-6-methoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide;1,1,1-trifluoropropane is CCC(F)(F)F.[H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(=O)C(C)C)C3)n1)N1CCCC/C1=N\[H].
What is the InChIKey of N-[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]-6-methoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide;1,1,1-trifluoropropane?
The InChIKey is GFDGLPPJBHGCNF-ZTRVVTFESA-N. The full InChI is InChI=1S/C26H32N6O3.C3H5F3/c1-16(2)26(34)31-12-10-17-14-21(35-3)19(13-18(17)15-31)25(33)30-23-9-6-7-20(29-23)24(28)32-11-5-4-8-22(32)27;1-2-3(4,5)6/h6-7,9,13-14,16,27-28H,4-5,8,10-12,15H2,1-3H3,(H,29,30,33);2H2,1H3/b27-22+,28-24-;.
What are the key properties of N-[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]-6-methoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide;1,1,1-trifluoropropane?
N-[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]-6-methoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide;1,1,1-trifluoropropane has a molecular weight of 574.65 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]-6-methoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide;1,1,1-trifluoropropane is sourced from PubChem (CID 155700448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).