benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate

C18H21N3O2 — CID 137379852

IUPACbenzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
SMILESCC(C)c1cc2c(nn1)CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C18H21N3O2/c1-13(2)17-10-15-11-21(9-8-16(15)19-20-17)18(22)23-12-14-6-4-3-5-7-14/h3-7,10,13H,8-9,11-12H2,1-2H3
InChIKeyHZIOVQZDQPTEOF-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.29
Rot. Bonds3

About benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate

benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate (PubChem CID 137379852) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
PubChem CID137379852
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Namebenzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
SMILESCC(C)c1cc2c(nn1)CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C18H21N3O2/c1-13(2)17-10-15-11-21(9-8-16(15)19-20-17)18(22)23-12-14-6-4-3-5-7-14/h3-7,10,13H,8-9,11-12H2,1-2H3
InChIKeyHZIOVQZDQPTEOF-UHFFFAOYSA-N
XLogP3.29
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 138492194
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
benzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate
CID 10885806
benzyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 118993560
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
tert-butyl 2-(1-phenylmethoxycarbonylazetidin-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 151124795
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 171988343
4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid
CID 70916323

Frequently Asked Questions

What is the IUPAC name of benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
The IUPAC name of benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate (CID 137379852) is benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate.
What is the SMILES notation for benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
The canonical SMILES for benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate is CC(C)c1cc2c(nn1)CCN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
The InChIKey is HZIOVQZDQPTEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13(2)17-10-15-11-21(9-8-16(15)19-20-17)18(22)23-12-14-6-4-3-5-7-14/h3-7,10,13H,8-9,11-12H2,1-2H3.
What are the key properties of benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate is sourced from PubChem (CID 137379852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).