(1R,4S)-1,7,7-trimethyl-4-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one

C20H27N3O3 — CID 56756848

IUPAC(1R,4S)-1,7,7-trimethyl-4-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCc1cccnc1N1CCN(C(=O)[C@@]23CC[C@@](C)(OC2=O)C3(C)C)CC1
InChIInChI=1S/C20H27N3O3/c1-14-6-5-9-21-15(14)22-10-12-23(13-11-22)16(24)20-8-7-19(4,18(20,2)3)26-17(20)25/h5-6,9H,7-8,10-13H2,1-4H3/t19-,20+/m1/s1
InChIKeyLABCLTJRKAYIIW-UXHICEINSA-N
MW357.45 g/mol
LogP2.16
Rot. Bonds2

About (1R,4S)-1,7,7-trimethyl-4-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one

(1R,4S)-1,7,7-trimethyl-4-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 56756848) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (1R,4S)-1,7,7-trimethyl-4-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4S)-1,7,7-trimethyl-4-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID56756848
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(1R,4S)-1,7,7-trimethyl-4-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCc1cccnc1N1CCN(C(=O)[C@@]23CC[C@@](C)(OC2=O)C3(C)C)CC1
InChIInChI=1S/C20H27N3O3/c1-14-6-5-9-21-15(14)22-10-12-23(13-11-22)16(24)20-8-7-19(4,18(20,2)3)26-17(20)25/h5-6,9H,7-8,10-13H2,1-4H3/t19-,20+/m1/s1
InChIKeyLABCLTJRKAYIIW-UXHICEINSA-N
XLogP2.16
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1,7,7-trimethyl-4-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4S)-1,7,7-trimethyl-4-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one (CID 56756848) is (1R,4S)-1,7,7-trimethyl-4-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4S)-1,7,7-trimethyl-4-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4S)-1,7,7-trimethyl-4-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one is Cc1cccnc1N1CCN(C(=O)[C@@]23CC[C@@](C)(OC2=O)C3(C)C)CC1.
What is the InChIKey of (1R,4S)-1,7,7-trimethyl-4-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is LABCLTJRKAYIIW-UXHICEINSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14-6-5-9-21-15(14)22-10-12-23(13-11-22)16(24)20-8-7-19(4,18(20,2)3)26-17(20)25/h5-6,9H,7-8,10-13H2,1-4H3/t19-,20+/m1/s1.
What are the key properties of (1R,4S)-1,7,7-trimethyl-4-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
(1R,4S)-1,7,7-trimethyl-4-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 357.45 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1,7,7-trimethyl-4-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 56756848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).