(1R,2R,9R)-11-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C25H31N7O2 — CID 110195428

IUPAC(1R,2R,9R)-11-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1ccc(N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)nc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H31N7O2/c33-23-4-1-3-21-20-13-18(16-32(21)23)15-31(17-20)22-6-5-19(14-28-22)24(34)29-9-11-30(12-10-29)25-26-7-2-8-27-25/h2,5-8,14,18,20-21H,1,3-4,9-13,15-17H2/t18-,20-,21-/m1/s1
InChIKeyNVKMEKUIUHOQBR-HMXCVIKNSA-N
MW461.57 g/mol
LogP1.67
Rot. Bonds3

About (1R,2R,9R)-11-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2R,9R)-11-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 110195428) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is (1R,2R,9R)-11-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2R,9R)-11-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID110195428
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name(1R,2R,9R)-11-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1ccc(N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)nc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H31N7O2/c33-23-4-1-3-21-20-13-18(16-32(21)23)15-31(17-20)22-6-5-19(14-28-22)24(34)29-9-11-30(12-10-29)25-26-7-2-8-27-25/h2,5-8,14,18,20-21H,1,3-4,9-13,15-17H2/t18-,20-,21-/m1/s1
InChIKeyNVKMEKUIUHOQBR-HMXCVIKNSA-N
XLogP1.67
TPSA85.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,2R,9R)-11-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-11-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804657
(2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804201
[6-(3-methylpiperidin-1-yl)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109160667
6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(2-phenylethyl)pyridine-3-carboxamide
CID 134804109
[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 56757644
(3-methylpiperidin-1-yl)-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109160628
(1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195206
N-[(2-methoxyphenyl)methyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
CID 134804617
(2R)-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804806
[6-(cyclopentylamino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109152191
N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
CID 134804489
N-(1,3-benzodioxol-5-ylmethyl)-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
CID 110195417

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R)-11-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2R,9R)-11-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 110195428) is (1R,2R,9R)-11-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2R,9R)-11-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2R,9R)-11-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(c1ccc(N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)nc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (1R,2R,9R)-11-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is NVKMEKUIUHOQBR-HMXCVIKNSA-N. The full InChI is InChI=1S/C25H31N7O2/c33-23-4-1-3-21-20-13-18(16-32(21)23)15-31(17-20)22-6-5-19(14-28-22)24(34)29-9-11-30(12-10-29)25-26-7-2-8-27-25/h2,5-8,14,18,20-21H,1,3-4,9-13,15-17H2/t18-,20-,21-/m1/s1.
What are the key properties of (1R,2R,9R)-11-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2R,9R)-11-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 461.57 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R)-11-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 110195428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).