(1R,5S)-6-(cyclopropylmethyl)-3-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C22H30N2O2 — CID 133131558

IUPAC(1R,5S)-6-(cyclopropylmethyl)-3-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1ccc(C(=O)CCCN2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3=O)cc1
InChIInChI=1S/C22H30N2O2/c1-16-4-8-18(9-5-16)21(25)3-2-12-23-14-19-10-11-20(15-23)24(22(19)26)13-17-6-7-17/h4-5,8-9,17,19-20H,2-3,6-7,10-15H2,1H3/t19-,20+/m1/s1
InChIKeyJXPLJOVEUVEHCF-UXHICEINSA-N
MW354.49 g/mol
LogP3.29
Rot. Bonds7

About (1R,5S)-6-(cyclopropylmethyl)-3-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-(cyclopropylmethyl)-3-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133131558) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (1R,5S)-6-(cyclopropylmethyl)-3-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-(cyclopropylmethyl)-3-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133131558
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name(1R,5S)-6-(cyclopropylmethyl)-3-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1ccc(C(=O)CCCN2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3=O)cc1
InChIInChI=1S/C22H30N2O2/c1-16-4-8-18(9-5-16)21(25)3-2-12-23-14-19-10-11-20(15-23)24(22(19)26)13-17-6-7-17/h4-5,8-9,17,19-20H,2-3,6-7,10-15H2,1H3/t19-,20+/m1/s1
InChIKeyJXPLJOVEUVEHCF-UXHICEINSA-N
XLogP3.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(cyclopropylmethyl)-3-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-(cyclopropylmethyl)-3-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133131558) is (1R,5S)-6-(cyclopropylmethyl)-3-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-(cyclopropylmethyl)-3-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-(cyclopropylmethyl)-3-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1ccc(C(=O)CCCN2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3=O)cc1.
What is the InChIKey of (1R,5S)-6-(cyclopropylmethyl)-3-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is JXPLJOVEUVEHCF-UXHICEINSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-16-4-8-18(9-5-16)21(25)3-2-12-23-14-19-10-11-20(15-23)24(22(19)26)13-17-6-7-17/h4-5,8-9,17,19-20H,2-3,6-7,10-15H2,1H3/t19-,20+/m1/s1.
What are the key properties of (1R,5S)-6-(cyclopropylmethyl)-3-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-(cyclopropylmethyl)-3-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 354.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(cyclopropylmethyl)-3-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133131558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).