[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(2S)-1-prop-2-ynylpiperidin-2-yl]methanone

C19H27N5O — CID 97071157

IUPAC[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(2S)-1-prop-2-ynylpiperidin-2-yl]methanone
SMILESC#CCN1CCCC[C@H]1C(=O)N1CCCN(c2ccc(C)nn2)CC1
InChIInChI=1S/C19H27N5O/c1-3-10-22-11-5-4-7-17(22)19(25)24-13-6-12-23(14-15-24)18-9-8-16(2)20-21-18/h1,8-9,17H,4-7,10-15H2,2H3/t17-/m0/s1
InChIKeyMMBNWKFZAOFBQK-KRWDZBQOSA-N
MW341.46 g/mol
LogP1.31
Rot. Bonds3

About [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(2S)-1-prop-2-ynylpiperidin-2-yl]methanone

[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(2S)-1-prop-2-ynylpiperidin-2-yl]methanone (PubChem CID 97071157) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(2S)-1-prop-2-ynylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(2S)-1-prop-2-ynylpiperidin-2-yl]methanone
PubChem CID97071157
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(2S)-1-prop-2-ynylpiperidin-2-yl]methanone
SMILESC#CCN1CCCC[C@H]1C(=O)N1CCCN(c2ccc(C)nn2)CC1
InChIInChI=1S/C19H27N5O/c1-3-10-22-11-5-4-7-17(22)19(25)24-13-6-12-23(14-15-24)18-9-8-16(2)20-21-18/h1,8-9,17H,4-7,10-15H2,2H3/t17-/m0/s1
InChIKeyMMBNWKFZAOFBQK-KRWDZBQOSA-N
XLogP1.31
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(2S)-1-prop-2-ynylpiperidin-2-yl]methanone?
The IUPAC name of [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(2S)-1-prop-2-ynylpiperidin-2-yl]methanone (CID 97071157) is [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(2S)-1-prop-2-ynylpiperidin-2-yl]methanone.
What is the SMILES notation for [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(2S)-1-prop-2-ynylpiperidin-2-yl]methanone?
The canonical SMILES for [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(2S)-1-prop-2-ynylpiperidin-2-yl]methanone is C#CCN1CCCC[C@H]1C(=O)N1CCCN(c2ccc(C)nn2)CC1.
What is the InChIKey of [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(2S)-1-prop-2-ynylpiperidin-2-yl]methanone?
The InChIKey is MMBNWKFZAOFBQK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N5O/c1-3-10-22-11-5-4-7-17(22)19(25)24-13-6-12-23(14-15-24)18-9-8-16(2)20-21-18/h1,8-9,17H,4-7,10-15H2,2H3/t17-/m0/s1.
What are the key properties of [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(2S)-1-prop-2-ynylpiperidin-2-yl]methanone?
[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(2S)-1-prop-2-ynylpiperidin-2-yl]methanone has a molecular weight of 341.46 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(2S)-1-prop-2-ynylpiperidin-2-yl]methanone is sourced from PubChem (CID 97071157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).