6-methanehydrazonoyl-N-[1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C29H30F6N4O5 — CID 161014602

IUPAC6-methanehydrazonoyl-N-[1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CC1NCCc2cc(NC(=O)c3ccc4cc(C=NN)ccc4c3)ccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O.2C2HF3O2/c1-16(2)11-24-23-8-7-22(14-20(23)9-10-27-24)29-25(30)21-6-5-18-12-17(15-28-26)3-4-19(18)13-21;2*3-2(4,5)1(6)7/h3-8,12-16,24,27H,9-11,26H2,1-2H3,(H,29,30);2*(H,6,7)
InChIKeyTXOGOSOYGNHBLA-UHFFFAOYSA-N
MW628.57 g/mol
LogP5.88
Rot. Bonds5

About 6-methanehydrazonoyl-N-[1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

6-methanehydrazonoyl-N-[1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 161014602) has the molecular formula C29H30F6N4O5 and a molecular weight of 628.57 g/mol. Its IUPAC name is 6-methanehydrazonoyl-N-[1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-methanehydrazonoyl-N-[1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID161014602
Molecular FormulaC29H30F6N4O5
Molecular Weight628.57 g/mol
Exact Mass628.21
IUPAC Name6-methanehydrazonoyl-N-[1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CC1NCCc2cc(NC(=O)c3ccc4cc(C=NN)ccc4c3)ccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O.2C2HF3O2/c1-16(2)11-24-23-8-7-22(14-20(23)9-10-27-24)29-25(30)21-6-5-18-12-17(15-28-26)3-4-19(18)13-21;2*3-2(4,5)1(6)7/h3-8,12-16,24,27H,9-11,26H2,1-2H3,(H,29,30);2*(H,6,7)
InChIKeyTXOGOSOYGNHBLA-UHFFFAOYSA-N
XLogP5.88
TPSA154.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.57
LogP ≤ 55.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-methanehydrazonoyl-N-[1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-benzyl-3-(6-methanehydrazonoylnaphthalen-2-yl)urea;2,2,2-trifluoroacetic acid
CID 70058150
N-(3,5-dimethoxyphenyl)-6-methanehydrazonoylnaphthalene-2-carboxamide
CID 70059760
N-(1,3-benzodioxol-5-yl)-6-methanehydrazonoylnaphthalene-2-carboxamide
CID 70058552
1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 119086128
N-[4-(3-methylbutanoylamino)phenyl]naphthalene-2-carboxamide
CID 33026876
N-(1-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-ethoxy-3-(trifluoromethyl)benzamide
CID 91378525
4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 172763814
2-[3-[(3-methanehydrazonoylbenzoyl)amino]phenyl]acetic acid
CID 70209280
3-(6-methanehydrazonoylnaphthalen-2-yl)-1-methyl-1-phenylurea
CID 70059910
2-[6-[(4-methanehydrazonoylbenzoyl)amino]-1H-benzimidazol-2-yl]acetic acid
CID 70062661
2-[7-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
CID 70140561
[1-[2-[[4-(4-carbamoylphenyl)benzoyl]amino]butyl]-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate
CID 18797031

Frequently Asked Questions

What is the IUPAC name of 6-methanehydrazonoyl-N-[1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-methanehydrazonoyl-N-[1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 161014602) is 6-methanehydrazonoyl-N-[1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-methanehydrazonoyl-N-[1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-methanehydrazonoyl-N-[1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC(C)CC1NCCc2cc(NC(=O)c3ccc4cc(C=NN)ccc4c3)ccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methanehydrazonoyl-N-[1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is TXOGOSOYGNHBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O.2C2HF3O2/c1-16(2)11-24-23-8-7-22(14-20(23)9-10-27-24)29-25(30)21-6-5-18-12-17(15-28-26)3-4-19(18)13-21;2*3-2(4,5)1(6)7/h3-8,12-16,24,27H,9-11,26H2,1-2H3,(H,29,30);2*(H,6,7).
What are the key properties of 6-methanehydrazonoyl-N-[1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
6-methanehydrazonoyl-N-[1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 628.57 g/mol, XLogP of 5.88, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methanehydrazonoyl-N-[1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161014602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).