[(1R,9S,12R)-6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-4,12-dimethyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-(2,3-dichlorophenyl)methanone

C23H25Cl2N5O — CID 147334466

IUPAC[(1R,9S,12R)-6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-4,12-dimethyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-(2,3-dichlorophenyl)methanone
SMILESC/N=C(\C=CN)c1nc(C)nc2c1C[C@@H]1CC[C@@H](C)[C@H]2N1C(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C23H25Cl2N5O/c1-12-7-8-14-11-16-20(18(27-3)9-10-26)28-13(2)29-21(16)22(12)30(14)23(31)15-5-4-6-17(24)19(15)25/h4-6,9-10,12,14,22H,7-8,11,26H2,1-3H3/b10-9?,27-18+/t12-,14+,22-/m1/s1
InChIKeyKQNQTKYASCKDOA-PPLJYGCSSA-N
MW458.39 g/mol
LogP4.52
Rot. Bonds3

About [(1R,9S,12R)-6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-4,12-dimethyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-(2,3-dichlorophenyl)methanone

[(1R,9S,12R)-6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-4,12-dimethyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-(2,3-dichlorophenyl)methanone (PubChem CID 147334466) has the molecular formula C23H25Cl2N5O and a molecular weight of 458.39 g/mol. Its IUPAC name is [(1R,9S,12R)-6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-4,12-dimethyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-(2,3-dichlorophenyl)methanone.

Molecular Properties

Compound Name[(1R,9S,12R)-6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-4,12-dimethyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-(2,3-dichlorophenyl)methanone
PubChem CID147334466
Molecular FormulaC23H25Cl2N5O
Molecular Weight458.39 g/mol
Exact Mass457.14
IUPAC Name[(1R,9S,12R)-6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-4,12-dimethyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-(2,3-dichlorophenyl)methanone
SMILESC/N=C(\C=CN)c1nc(C)nc2c1C[C@@H]1CC[C@@H](C)[C@H]2N1C(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C23H25Cl2N5O/c1-12-7-8-14-11-16-20(18(27-3)9-10-26)28-13(2)29-21(16)22(12)30(14)23(31)15-5-4-6-17(24)19(15)25/h4-6,9-10,12,14,22H,7-8,11,26H2,1-3H3/b10-9?,27-18+/t12-,14+,22-/m1/s1
InChIKeyKQNQTKYASCKDOA-PPLJYGCSSA-N
XLogP4.52
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,9S,12R)-6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-4,12-dimethyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-(2,3-dichlorophenyl)methanone?
The IUPAC name of [(1R,9S,12R)-6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-4,12-dimethyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-(2,3-dichlorophenyl)methanone (CID 147334466) is [(1R,9S,12R)-6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-4,12-dimethyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-(2,3-dichlorophenyl)methanone.
What is the SMILES notation for [(1R,9S,12R)-6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-4,12-dimethyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-(2,3-dichlorophenyl)methanone?
The canonical SMILES for [(1R,9S,12R)-6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-4,12-dimethyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-(2,3-dichlorophenyl)methanone is C/N=C(\C=CN)c1nc(C)nc2c1C[C@@H]1CC[C@@H](C)[C@H]2N1C(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of [(1R,9S,12R)-6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-4,12-dimethyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-(2,3-dichlorophenyl)methanone?
The InChIKey is KQNQTKYASCKDOA-PPLJYGCSSA-N. The full InChI is InChI=1S/C23H25Cl2N5O/c1-12-7-8-14-11-16-20(18(27-3)9-10-26)28-13(2)29-21(16)22(12)30(14)23(31)15-5-4-6-17(24)19(15)25/h4-6,9-10,12,14,22H,7-8,11,26H2,1-3H3/b10-9?,27-18+/t12-,14+,22-/m1/s1.
What are the key properties of [(1R,9S,12R)-6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-4,12-dimethyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-(2,3-dichlorophenyl)methanone?
[(1R,9S,12R)-6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-4,12-dimethyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-(2,3-dichlorophenyl)methanone has a molecular weight of 458.39 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,12R)-6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-4,12-dimethyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-(2,3-dichlorophenyl)methanone is sourced from PubChem (CID 147334466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).