(1R,2R,9R)-11-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C23H38N4O2 — CID 110195128

IUPAC(1R,2R,9R)-11-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(CN1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C23H38N4O2/c28-22-6-4-5-21-19-13-18(15-27(21)22)14-24(16-19)17-23(29)26-11-7-20(8-12-26)25-9-2-1-3-10-25/h18-21H,1-17H2/t18-,19-,21-/m1/s1
InChIKeyONWJBBMKCDKPHB-SFHLNBCPSA-N
MW402.58 g/mol
LogP1.80
Rot. Bonds3

About (1R,2R,9R)-11-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2R,9R)-11-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 110195128) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is (1R,2R,9R)-11-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2R,9R)-11-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID110195128
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name(1R,2R,9R)-11-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(CN1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C23H38N4O2/c28-22-6-4-5-21-19-13-18(15-27(21)22)14-24(16-19)17-23(29)26-11-7-20(8-12-26)25-9-2-1-3-10-25/h18-21H,1-17H2/t18-,19-,21-/m1/s1
InChIKeyONWJBBMKCDKPHB-SFHLNBCPSA-N
XLogP1.80
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2R,9R)-11-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

(2R)-11-[1-(2-ethoxyacetyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804188
N-[3-(azepan-1-yl)propyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
CID 110195143
(2R)-11-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804089
(1R,2R,9R)-11-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195076
11-ethyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165351264
(2R)-11-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171153740
N-benzyl-4-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]piperidine-1-carboxamide
CID 110195205
(2R)-11-(cyclobutanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804361
(1R,2R,9R)-11-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195187
(1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194972
N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
CID 110195148
(2R)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 3083799

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R)-11-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2R,9R)-11-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 110195128) is (1R,2R,9R)-11-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2R,9R)-11-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2R,9R)-11-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(CN1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of (1R,2R,9R)-11-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is ONWJBBMKCDKPHB-SFHLNBCPSA-N. The full InChI is InChI=1S/C23H38N4O2/c28-22-6-4-5-21-19-13-18(15-27(21)22)14-24(16-19)17-23(29)26-11-7-20(8-12-26)25-9-2-1-3-10-25/h18-21H,1-17H2/t18-,19-,21-/m1/s1.
What are the key properties of (1R,2R,9R)-11-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2R,9R)-11-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 402.58 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R)-11-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 110195128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).