(1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C22H33N5O2 — CID 110199186

IUPAC(1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN[C@H]2C[C@H](C(=O)N3CCN(c4ccccn4)CC3)C[C@@H]12
InChIInChI=1S/C22H33N5O2/c28-21-18-15-17(16-19(18)23-8-4-1-2-5-10-25-21)22(29)27-13-11-26(12-14-27)20-7-3-6-9-24-20/h3,6-7,9,17-19,23H,1-2,4-5,8,10-16H2,(H,25,28)/t17-,18-,19+/m1/s1
InChIKeyXZNYKYKYLXGRIL-QRVBRYPASA-N
MW399.54 g/mol
LogP1.40
Rot. Bonds2

About (1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199186) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199186
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name(1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN[C@H]2C[C@H](C(=O)N3CCN(c4ccccn4)CC3)C[C@@H]12
InChIInChI=1S/C22H33N5O2/c28-21-18-15-17(16-19(18)23-8-4-1-2-5-10-25-21)22(29)27-13-11-26(12-14-27)20-7-3-6-9-24-20/h3,6-7,9,17-19,23H,1-2,4-5,8,10-16H2,(H,25,28)/t17-,18-,19+/m1/s1
InChIKeyXZNYKYKYLXGRIL-QRVBRYPASA-N
XLogP1.40
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one with MolForge

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Related Compounds

(1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199178
2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611619
(1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199202
N-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 156611638
2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611654
[(2S,4S)-2-methylpiperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 120631278
3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one
CID 110677769
(4-propan-2-ylcyclohexyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 167400923
oxolan-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854828
(1-methylpiperidin-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854882
(1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 56809257
[2-(morpholine-4-carbonyl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109133323

Frequently Asked Questions

What is the IUPAC name of (1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199186) is (1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is O=C1NCCCCCCN[C@H]2C[C@H](C(=O)N3CCN(c4ccccn4)CC3)C[C@@H]12.
What is the InChIKey of (1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is XZNYKYKYLXGRIL-QRVBRYPASA-N. The full InChI is InChI=1S/C22H33N5O2/c28-21-18-15-17(16-19(18)23-8-4-1-2-5-10-25-21)22(29)27-13-11-26(12-14-27)20-7-3-6-9-24-20/h3,6-7,9,17-19,23H,1-2,4-5,8,10-16H2,(H,25,28)/t17-,18-,19+/m1/s1.
What are the key properties of (1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 399.54 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).