2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride

C23H27ClN6O2 — CID 166630963

IUPAC2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride
SMILESCNCc1cc(OC)cc2c1CN(c1cccc(-c3nncn3[C@@H](C)C3CC3)n1)C2=O.Cl
InChIInChI=1S/C23H26N6O2.ClH/c1-14(15-7-8-15)29-13-25-27-22(29)20-5-4-6-21(26-20)28-12-19-16(11-24-2)9-17(31-3)10-18(19)23(28)30;/h4-6,9-10,13-15,24H,7-8,11-12H2,1-3H3;1H/t14-;/m0./s1
InChIKeyMXBGVSFASJGQKA-UQKRIMTDSA-N
MW454.96 g/mol
LogP3.62
Rot. Bonds7

About 2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride

2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride (PubChem CID 166630963) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride
PubChem CID166630963
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC Name2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride
SMILESCNCc1cc(OC)cc2c1CN(c1cccc(-c3nncn3[C@@H](C)C3CC3)n1)C2=O.Cl
InChIInChI=1S/C23H26N6O2.ClH/c1-14(15-7-8-15)29-13-25-27-22(29)20-5-4-6-21(26-20)28-12-19-16(11-24-2)9-17(31-3)10-18(19)23(28)30;/h4-6,9-10,13-15,24H,7-8,11-12H2,1-3H3;1H/t14-;/m0./s1
InChIKeyMXBGVSFASJGQKA-UQKRIMTDSA-N
XLogP3.62
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride (CID 166630963) is 2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride is CNCc1cc(OC)cc2c1CN(c1cccc(-c3nncn3[C@@H](C)C3CC3)n1)C2=O.Cl.
What is the InChIKey of 2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride?
The InChIKey is MXBGVSFASJGQKA-UQKRIMTDSA-N. The full InChI is InChI=1S/C23H26N6O2.ClH/c1-14(15-7-8-15)29-13-25-27-22(29)20-5-4-6-21(26-20)28-12-19-16(11-24-2)9-17(31-3)10-18(19)23(28)30;/h4-6,9-10,13-15,24H,7-8,11-12H2,1-3H3;1H/t14-;/m0./s1.
What are the key properties of 2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride?
2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride has a molecular weight of 454.96 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 166630963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).