3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butane-1,2-dione

C23H35N5O2 — CID 155739649

IUPAC3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butane-1,2-dione
SMILESCC(C)C(=O)C(=O)N1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1
InChIInChI=1S/C23H35N5O2/c1-15(2)21(29)22(30)26-9-7-17(8-10-26)18-11-24-23(25-12-18)28-19-5-6-20(28)14-27(13-19)16(3)4/h11-12,15-17,19-20H,5-10,13-14H2,1-4H3
InChIKeyBWEGHZVJIPAUHD-UHFFFAOYSA-N
MW413.57 g/mol
LogP2.47
Rot. Bonds5

About 3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butane-1,2-dione

3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butane-1,2-dione (PubChem CID 155739649) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butane-1,2-dione.

Molecular Properties

Compound Name3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butane-1,2-dione
PubChem CID155739649
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butane-1,2-dione
SMILESCC(C)C(=O)C(=O)N1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1
InChIInChI=1S/C23H35N5O2/c1-15(2)21(29)22(30)26-9-7-17(8-10-26)18-11-24-23(25-12-18)28-19-5-6-20(28)14-27(13-19)16(3)4/h11-12,15-17,19-20H,5-10,13-14H2,1-4H3
InChIKeyBWEGHZVJIPAUHD-UHFFFAOYSA-N
XLogP2.47
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butane-1,2-dione?
The IUPAC name of 3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butane-1,2-dione (CID 155739649) is 3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butane-1,2-dione.
What is the SMILES notation for 3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butane-1,2-dione?
The canonical SMILES for 3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butane-1,2-dione is CC(C)C(=O)C(=O)N1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1.
What is the InChIKey of 3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butane-1,2-dione?
The InChIKey is BWEGHZVJIPAUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-15(2)21(29)22(30)26-9-7-17(8-10-26)18-11-24-23(25-12-18)28-19-5-6-20(28)14-27(13-19)16(3)4/h11-12,15-17,19-20H,5-10,13-14H2,1-4H3.
What are the key properties of 3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butane-1,2-dione?
3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butane-1,2-dione has a molecular weight of 413.57 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butane-1,2-dione is sourced from PubChem (CID 155739649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).