(1R,4S)-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide

C24H31N3O2 — CID 59579458

IUPAC(1R,4S)-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCN1CCC(Cn2ccc3c(NC(=O)C4C[C@H]5CC[C@@H]4C5)cccc3c2=O)CC1
InChIInChI=1S/C24H31N3O2/c1-26-10-7-16(8-11-26)15-27-12-9-19-20(24(27)29)3-2-4-22(19)25-23(28)21-14-17-5-6-18(21)13-17/h2-4,9,12,16-18,21H,5-8,10-11,13-15H2,1H3,(H,25,28)/t17-,18+,21?/m0/s1
InChIKeyHVIDXNNFJIEOAC-GARIHTGFSA-N
MW393.53 g/mol
LogP3.72
Rot. Bonds4

About (1R,4S)-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide

(1R,4S)-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 59579458) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is (1R,4S)-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID59579458
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name(1R,4S)-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCN1CCC(Cn2ccc3c(NC(=O)C4C[C@H]5CC[C@@H]4C5)cccc3c2=O)CC1
InChIInChI=1S/C24H31N3O2/c1-26-10-7-16(8-11-26)15-27-12-9-19-20(24(27)29)3-2-4-22(19)25-23(28)21-14-17-5-6-18(21)13-17/h2-4,9,12,16-18,21H,5-8,10-11,13-15H2,1H3,(H,25,28)/t17-,18+,21?/m0/s1
InChIKeyHVIDXNNFJIEOAC-GARIHTGFSA-N
XLogP3.72
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,4S)-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide (CID 59579458) is (1R,4S)-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,4S)-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,4S)-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide is CN1CCC(Cn2ccc3c(NC(=O)C4C[C@H]5CC[C@@H]4C5)cccc3c2=O)CC1.
What is the InChIKey of (1R,4S)-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is HVIDXNNFJIEOAC-GARIHTGFSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-26-10-7-16(8-11-26)15-27-12-9-19-20(24(27)29)3-2-4-22(19)25-23(28)21-14-17-5-6-18(21)13-17/h2-4,9,12,16-18,21H,5-8,10-11,13-15H2,1H3,(H,25,28)/t17-,18+,21?/m0/s1.
What are the key properties of (1R,4S)-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
(1R,4S)-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 59579458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).