1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one

C24H25IN4O — CID 89411352

IUPAC1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one
SMILESC[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1ccc(=O)c2cnc3[nH]cc(CI)c3c21
InChIInChI=1S/C24H25IN4O/c1-16-7-9-28(14-17-5-3-2-4-6-17)15-20(16)29-10-8-21(30)19-13-27-24-22(23(19)29)18(11-25)12-26-24/h2-6,8,10,12-13,16,20H,7,9,11,14-15H2,1H3,(H,26,27)/t16-,20+/m1/s1
InChIKeyKMBICPVJEWXSHA-UZLBHIALSA-N
MW512.40 g/mol
LogP4.90
Rot. Bonds4

About 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one

1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one (PubChem CID 89411352) has the molecular formula C24H25IN4O and a molecular weight of 512.40 g/mol. Its IUPAC name is 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one.

Molecular Properties

Compound Name1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one
PubChem CID89411352
Molecular FormulaC24H25IN4O
Molecular Weight512.40 g/mol
Exact Mass512.11
IUPAC Name1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one
SMILESC[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1ccc(=O)c2cnc3[nH]cc(CI)c3c21
InChIInChI=1S/C24H25IN4O/c1-16-7-9-28(14-17-5-3-2-4-6-17)15-20(16)29-10-8-21(30)19-13-27-24-22(23(19)29)18(11-25)12-26-24/h2-6,8,10,12-13,16,20H,7,9,11,14-15H2,1H3,(H,26,27)/t16-,20+/m1/s1
InChIKeyKMBICPVJEWXSHA-UZLBHIALSA-N
XLogP4.90
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 66726458
1-[(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one
CID 123761149
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 71264259
13-(1-benzyl-4-methylpiperidin-3-yl)-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene
CID 78055436
12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one
CID 59292034
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868
12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene
CID 58078746
1-(1-benzylpiperidin-3-yl)-9-bromo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one
CID 123959747
1-benzyl-4-methylpiperidin-3-ol;methanesulfonic acid
CID 87886924
N-(1-benzyl-4-methylpiperidin-3-yl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 126830322
1-(4-methylcyclohexyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 118524161
4-chloro-5-[(3,4-dimethylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 88536055

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one?
The IUPAC name of 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one (CID 89411352) is 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one.
What is the SMILES notation for 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one?
The canonical SMILES for 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one is C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1ccc(=O)c2cnc3[nH]cc(CI)c3c21.
What is the InChIKey of 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one?
The InChIKey is KMBICPVJEWXSHA-UZLBHIALSA-N. The full InChI is InChI=1S/C24H25IN4O/c1-16-7-9-28(14-17-5-3-2-4-6-17)15-20(16)29-10-8-21(30)19-13-27-24-22(23(19)29)18(11-25)12-26-24/h2-6,8,10,12-13,16,20H,7,9,11,14-15H2,1H3,(H,26,27)/t16-,20+/m1/s1.
What are the key properties of 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one?
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one has a molecular weight of 512.40 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one is sourced from PubChem (CID 89411352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).