(1R,8R,9S)-8-[(dimethylamino)methyl]-11-(1-phenylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid

C27H38N4O5 — CID 171340087

IUPAC(1R,8R,9S)-8-[(dimethylamino)methyl]-11-(1-phenylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid
SMILESCN(C)C[C@H]1[C@H]2C[C@H](CN(C3CCN(c4ccccc4)CC3)C2)c2cccc(=O)n21.O=CO.O=CO
InChIInChI=1S/C25H34N4O.2CH2O2/c1-26(2)18-24-20-15-19(23-9-6-10-25(30)29(23)24)16-28(17-20)22-11-13-27(14-12-22)21-7-4-3-5-8-21;2*2-1-3/h3-10,19-20,22,24H,11-18H2,1-2H3;2*1H,(H,2,3)/t19-,20+,24+;;/m1../s1
InChIKeyJRGOACUGNKXRLT-VMRAKKSRSA-N
MW498.62 g/mol
LogP2.44
Rot. Bonds4

About (1R,8R,9S)-8-[(dimethylamino)methyl]-11-(1-phenylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid

(1R,8R,9S)-8-[(dimethylamino)methyl]-11-(1-phenylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid (PubChem CID 171340087) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is (1R,8R,9S)-8-[(dimethylamino)methyl]-11-(1-phenylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid.

Molecular Properties

Compound Name(1R,8R,9S)-8-[(dimethylamino)methyl]-11-(1-phenylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid
PubChem CID171340087
Molecular FormulaC27H38N4O5
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC Name(1R,8R,9S)-8-[(dimethylamino)methyl]-11-(1-phenylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid
SMILESCN(C)C[C@H]1[C@H]2C[C@H](CN(C3CCN(c4ccccc4)CC3)C2)c2cccc(=O)n21.O=CO.O=CO
InChIInChI=1S/C25H34N4O.2CH2O2/c1-26(2)18-24-20-15-19(23-9-6-10-25(30)29(23)24)16-28(17-20)22-11-13-27(14-12-22)21-7-4-3-5-8-21;2*2-1-3/h3-10,19-20,22,24H,11-18H2,1-2H3;2*1H,(H,2,3)/t19-,20+,24+;;/m1../s1
InChIKeyJRGOACUGNKXRLT-VMRAKKSRSA-N
XLogP2.44
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-8-[(dimethylamino)methyl]-11-(1-phenylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid?
The IUPAC name of (1R,8R,9S)-8-[(dimethylamino)methyl]-11-(1-phenylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid (CID 171340087) is (1R,8R,9S)-8-[(dimethylamino)methyl]-11-(1-phenylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid.
What is the SMILES notation for (1R,8R,9S)-8-[(dimethylamino)methyl]-11-(1-phenylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid?
The canonical SMILES for (1R,8R,9S)-8-[(dimethylamino)methyl]-11-(1-phenylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid is CN(C)C[C@H]1[C@H]2C[C@H](CN(C3CCN(c4ccccc4)CC3)C2)c2cccc(=O)n21.O=CO.O=CO.
What is the InChIKey of (1R,8R,9S)-8-[(dimethylamino)methyl]-11-(1-phenylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid?
The InChIKey is JRGOACUGNKXRLT-VMRAKKSRSA-N. The full InChI is InChI=1S/C25H34N4O.2CH2O2/c1-26(2)18-24-20-15-19(23-9-6-10-25(30)29(23)24)16-28(17-20)22-11-13-27(14-12-22)21-7-4-3-5-8-21;2*2-1-3/h3-10,19-20,22,24H,11-18H2,1-2H3;2*1H,(H,2,3)/t19-,20+,24+;;/m1../s1.
What are the key properties of (1R,8R,9S)-8-[(dimethylamino)methyl]-11-(1-phenylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid?
(1R,8R,9S)-8-[(dimethylamino)methyl]-11-(1-phenylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid has a molecular weight of 498.62 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-8-[(dimethylamino)methyl]-11-(1-phenylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid is sourced from PubChem (CID 171340087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).