1-benzyl-4-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one

C22H28N4O3 — CID 146111275

IUPAC1-benzyl-4-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESC[C@@H]1Cc2c(C(=O)N3CCN(Cc4ccccc4)C(=O)C3(C)C)n[nH]c2[C@H](C)O1
InChIInChI=1S/C22H28N4O3/c1-14-12-17-18(15(2)29-14)23-24-19(17)20(27)26-11-10-25(21(28)22(26,3)4)13-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,23,24)/t14-,15+/m1/s1
InChIKeyRJRWWUXKBPWMRX-CABCVRRESA-N
MW396.49 g/mol
LogP2.70
Rot. Bonds3

About 1-benzyl-4-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one

1-benzyl-4-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one (PubChem CID 146111275) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-benzyl-4-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one
PubChem CID146111275
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-benzyl-4-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESC[C@@H]1Cc2c(C(=O)N3CCN(Cc4ccccc4)C(=O)C3(C)C)n[nH]c2[C@H](C)O1
InChIInChI=1S/C22H28N4O3/c1-14-12-17-18(15(2)29-14)23-24-19(17)20(27)26-11-10-25(21(28)22(26,3)4)13-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,23,24)/t14-,15+/m1/s1
InChIKeyRJRWWUXKBPWMRX-CABCVRRESA-N
XLogP2.70
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 1-benzyl-4-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one (CID 146111275) is 1-benzyl-4-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 1-benzyl-4-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 1-benzyl-4-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one is C[C@@H]1Cc2c(C(=O)N3CCN(Cc4ccccc4)C(=O)C3(C)C)n[nH]c2[C@H](C)O1.
What is the InChIKey of 1-benzyl-4-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is RJRWWUXKBPWMRX-CABCVRRESA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14-12-17-18(15(2)29-14)23-24-19(17)20(27)26-11-10-25(21(28)22(26,3)4)13-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,23,24)/t14-,15+/m1/s1.
What are the key properties of 1-benzyl-4-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one?
1-benzyl-4-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 396.49 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 146111275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).