2-methyl-6-[(3S)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl]pyran-4-one

C20H29N3O4 — CID 97276911

IUPAC2-methyl-6-[(3S)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl]pyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(C)CC3)C2)o1
InChIInChI=1S/C20H29N3O4/c1-15-12-17(24)13-18(27-15)20(26)23-7-3-4-16(14-23)5-6-19(25)22-10-8-21(2)9-11-22/h12-13,16H,3-11,14H2,1-2H3/t16-/m0/s1
InChIKeyXLMBZJKZVDVCKR-INIZCTEOSA-N
MW375.47 g/mol
LogP1.35
Rot. Bonds4

About 2-methyl-6-[(3S)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl]pyran-4-one

2-methyl-6-[(3S)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl]pyran-4-one (PubChem CID 97276911) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-methyl-6-[(3S)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl]pyran-4-one.

Molecular Properties

Compound Name2-methyl-6-[(3S)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl]pyran-4-one
PubChem CID97276911
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name2-methyl-6-[(3S)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl]pyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(C)CC3)C2)o1
InChIInChI=1S/C20H29N3O4/c1-15-12-17(24)13-18(27-15)20(26)23-7-3-4-16(14-23)5-6-19(25)22-10-8-21(2)9-11-22/h12-13,16H,3-11,14H2,1-2H3/t16-/m0/s1
InChIKeyXLMBZJKZVDVCKR-INIZCTEOSA-N
XLogP1.35
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methyl-6-[(3S)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl]pyran-4-one with MolForge

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Related Compounds

2-[3-[(4-methoxyphenoxy)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one
CID 118787801
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
2-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6-methylpyran-4-one
CID 133129709
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
CID 72868067
2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one
CID 99994685
[3-(2-chloroethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 55186498
3-[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 97272642
3-[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 72862698
N-[[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-3-yl]methyl]-4-propylpyrimidine-5-carboxamide
CID 131892988
3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 45220072
2-methyl-6-[(3S)-3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyran-4-one
CID 99929823

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(3S)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl]pyran-4-one?
The IUPAC name of 2-methyl-6-[(3S)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl]pyran-4-one (CID 97276911) is 2-methyl-6-[(3S)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl]pyran-4-one.
What is the SMILES notation for 2-methyl-6-[(3S)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl]pyran-4-one?
The canonical SMILES for 2-methyl-6-[(3S)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl]pyran-4-one is Cc1cc(=O)cc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(C)CC3)C2)o1.
What is the InChIKey of 2-methyl-6-[(3S)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl]pyran-4-one?
The InChIKey is XLMBZJKZVDVCKR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-15-12-17(24)13-18(27-15)20(26)23-7-3-4-16(14-23)5-6-19(25)22-10-8-21(2)9-11-22/h12-13,16H,3-11,14H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-methyl-6-[(3S)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl]pyran-4-one?
2-methyl-6-[(3S)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl]pyran-4-one has a molecular weight of 375.47 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(3S)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl]pyran-4-one is sourced from PubChem (CID 97276911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).