(11R)-3-phenyl-11-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6-diene

C24H27N5O — CID 166068791

IUPAC(11R)-3-phenyl-11-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6-diene
SMILESc1ccc(C2CCc3nc4c(n32)N[C@@H](c2ccnc(O[C@H]3CCNC3)c2)CC4)cc1
InChIInChI=1S/C24H27N5O/c1-2-4-16(5-3-1)21-8-9-22-27-20-7-6-19(28-24(20)29(21)22)17-10-13-26-23(14-17)30-18-11-12-25-15-18/h1-5,10,13-14,18-19,21,25,28H,6-9,11-12,15H2/t18-,19+,21?/m0/s1
InChIKeyLLCFJRXWMKOAIP-KTVLMBSMSA-N
MW401.51 g/mol
LogP3.65
Rot. Bonds4

About (11R)-3-phenyl-11-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6-diene

(11R)-3-phenyl-11-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6-diene (PubChem CID 166068791) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is (11R)-3-phenyl-11-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6-diene.

Molecular Properties

Compound Name(11R)-3-phenyl-11-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6-diene
PubChem CID166068791
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name(11R)-3-phenyl-11-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6-diene
SMILESc1ccc(C2CCc3nc4c(n32)N[C@@H](c2ccnc(O[C@H]3CCNC3)c2)CC4)cc1
InChIInChI=1S/C24H27N5O/c1-2-4-16(5-3-1)21-8-9-22-27-20-7-6-19(28-24(20)29(21)22)17-10-13-26-23(14-17)30-18-11-12-25-15-18/h1-5,10,13-14,18-19,21,25,28H,6-9,11-12,15H2/t18-,19+,21?/m0/s1
InChIKeyLLCFJRXWMKOAIP-KTVLMBSMSA-N
XLogP3.65
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11R)-3-phenyl-11-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6-diene with MolForge

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Related Compounds

2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride
CID 71302121
4-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride
CID 71638571
(3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
CID 122622144
4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol
CID 122622061
2-chloro-6-pyrrolidin-3-yloxypyridine
CID 87733197
4-nitro-2-pyrrolidin-3-yloxypyridine
CID 62349345
4-methoxy-2-piperidin-3-yloxypyridine
CID 86277564
N-methyl-4-pyrrolidin-3-yloxypyrimidin-2-amine
CID 175996386
1-pyrrolidin-3-yloxyisoquinoline;hydrochloride
CID 14497379
3-chloro-6-pyrrolidin-3-yloxypyridazine
CID 62349337
2-[(3S)-piperidin-3-yl]oxypyridine-4-carboxylic acid;hydrochloride
CID 161080685
2-methyl-6-[(3R)-pyrrolidin-3-yl]oxypyridine
CID 94406823

Frequently Asked Questions

What is the IUPAC name of (11R)-3-phenyl-11-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6-diene?
The IUPAC name of (11R)-3-phenyl-11-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6-diene (CID 166068791) is (11R)-3-phenyl-11-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6-diene.
What is the SMILES notation for (11R)-3-phenyl-11-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6-diene?
The canonical SMILES for (11R)-3-phenyl-11-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6-diene is c1ccc(C2CCc3nc4c(n32)N[C@@H](c2ccnc(O[C@H]3CCNC3)c2)CC4)cc1.
What is the InChIKey of (11R)-3-phenyl-11-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6-diene?
The InChIKey is LLCFJRXWMKOAIP-KTVLMBSMSA-N. The full InChI is InChI=1S/C24H27N5O/c1-2-4-16(5-3-1)21-8-9-22-27-20-7-6-19(28-24(20)29(21)22)17-10-13-26-23(14-17)30-18-11-12-25-15-18/h1-5,10,13-14,18-19,21,25,28H,6-9,11-12,15H2/t18-,19+,21?/m0/s1.
What are the key properties of (11R)-3-phenyl-11-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6-diene?
(11R)-3-phenyl-11-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6-diene has a molecular weight of 401.51 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-3-phenyl-11-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6-diene is sourced from PubChem (CID 166068791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).