3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one

C18H29N5O — CID 97189893

IUPAC3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
SMILESCN1CCC[C@H](CCC(=O)N2CCCN(c3ncccn3)CC2)C1
InChIInChI=1S/C18H29N5O/c1-21-10-2-5-16(15-21)6-7-17(24)22-11-4-12-23(14-13-22)18-19-8-3-9-20-18/h3,8-9,16H,2,4-7,10-15H2,1H3/t16-/m1/s1
InChIKeyBVHDBFXTFVDSEU-MRXNPFEDSA-N
MW331.46 g/mol
LogP1.64
Rot. Bonds4

About 3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one

3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 97189893) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
PubChem CID97189893
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
SMILESCN1CCC[C@H](CCC(=O)N2CCCN(c3ncccn3)CC2)C1
InChIInChI=1S/C18H29N5O/c1-21-10-2-5-16(15-21)6-7-17(24)22-11-4-12-23(14-13-22)18-19-8-3-9-20-18/h3,8-9,16H,2,4-7,10-15H2,1H3/t16-/m1/s1
InChIKeyBVHDBFXTFVDSEU-MRXNPFEDSA-N
XLogP1.64
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one with MolForge

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Related Compounds

3-(1-methylpiperidin-3-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 72852191
3-(1-acetylpiperidin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 72912225
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
CID 72868067
N-cyclopentyl-4-oxo-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)butanamide
CID 46987810
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 110854951
1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one
CID 97203838
3-[1-(2-hydroxyethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 72923350
3-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 97283542
1-(4-methylpiperazin-1-yl)-3-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]propan-1-one
CID 25297126
1-(4-methylpiperazin-1-yl)-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propan-1-one
CID 45210346
3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 25365297

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one (CID 97189893) is 3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one is CN1CCC[C@H](CCC(=O)N2CCCN(c3ncccn3)CC2)C1.
What is the InChIKey of 3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is BVHDBFXTFVDSEU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29N5O/c1-21-10-2-5-16(15-21)6-7-17(24)22-11-4-12-23(14-13-22)18-19-8-3-9-20-18/h3,8-9,16H,2,4-7,10-15H2,1H3/t16-/m1/s1.
What are the key properties of 3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one?
3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 331.46 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 97189893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).