3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine

C25H27N5O2 — CID 172537092

IUPAC3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
SMILESCOc1cc(-c2ccc3c(c2)COc2nc(N4C[C@@H](C5CC5)N[C@@H](C)C4)ccc2-3)cnn1
InChIInChI=1S/C25H27N5O2/c1-15-12-30(13-22(27-15)16-3-4-16)23-8-7-21-20-6-5-17(9-19(20)14-32-25(21)28-23)18-10-24(31-2)29-26-11-18/h5-11,15-16,22,27H,3-4,12-14H2,1-2H3/t15-,22-/m0/s1
InChIKeyNSFKAGNNUHBSHG-NYHFZMIOSA-N
MW429.52 g/mol
LogP3.68
Rot. Bonds4

About 3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine

3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine (PubChem CID 172537092) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine.

Molecular Properties

Compound Name3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
PubChem CID172537092
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
SMILESCOc1cc(-c2ccc3c(c2)COc2nc(N4C[C@@H](C5CC5)N[C@@H](C)C4)ccc2-3)cnn1
InChIInChI=1S/C25H27N5O2/c1-15-12-30(13-22(27-15)16-3-4-16)23-8-7-21-20-6-5-17(9-19(20)14-32-25(21)28-23)18-10-24(31-2)29-26-11-18/h5-11,15-16,22,27H,3-4,12-14H2,1-2H3/t15-,22-/m0/s1
InChIKeyNSFKAGNNUHBSHG-NYHFZMIOSA-N
XLogP3.68
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine
CID 167503356
8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine
CID 167503379
8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine
CID 172537126
8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine
CID 167503304
3-chloro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[4,3-c]pyridine
CID 167503179
3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
CID 167503361
N-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine
CID 156844658
2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156887353
2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504178
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504016
2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504035
4-(3,5-dimethylpiperazin-1-yl)-6-methoxy-2-methylpyrimidine
CID 66332868

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine?
The IUPAC name of 3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine (CID 172537092) is 3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine.
What is the SMILES notation for 3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine?
The canonical SMILES for 3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine is COc1cc(-c2ccc3c(c2)COc2nc(N4C[C@@H](C5CC5)N[C@@H](C)C4)ccc2-3)cnn1.
What is the InChIKey of 3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine?
The InChIKey is NSFKAGNNUHBSHG-NYHFZMIOSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-15-12-30(13-22(27-15)16-3-4-16)23-8-7-21-20-6-5-17(9-19(20)14-32-25(21)28-23)18-10-24(31-2)29-26-11-18/h5-11,15-16,22,27H,3-4,12-14H2,1-2H3/t15-,22-/m0/s1.
What are the key properties of 3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine?
3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine has a molecular weight of 429.52 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine is sourced from PubChem (CID 172537092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).