(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one

C27H26N6O3 — CID 135998754

IUPAC(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one
SMILESC[C@@H](O)C(=O)N1CCC(Oc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1
InChIInChI=1S/C27H26N6O3/c1-17(34)27(35)32-13-10-20(11-14-32)36-26-21-9-12-28-24(21)33-25(31-26)22(16-30-33)19-7-8-23(29-15-19)18-5-3-2-4-6-18/h2-9,12,15-17,20,28,34H,10-11,13-14H2,1H3/t17-/m1/s1
InChIKeyGKCJBTCWSQGBTN-QGZVFWFLSA-N
MW482.54 g/mol
LogP3.69
Rot. Bonds5

About (2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one

(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one (PubChem CID 135998754) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is (2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one
PubChem CID135998754
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one
SMILESC[C@@H](O)C(=O)N1CCC(Oc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1
InChIInChI=1S/C27H26N6O3/c1-17(34)27(35)32-13-10-20(11-14-32)36-26-21-9-12-28-24(21)33-25(31-26)22(16-30-33)19-7-8-23(29-15-19)18-5-3-2-4-6-18/h2-9,12,15-17,20,28,34H,10-11,13-14H2,1H3/t17-/m1/s1
InChIKeyGKCJBTCWSQGBTN-QGZVFWFLSA-N
XLogP3.69
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one (CID 135998754) is (2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one is C[C@@H](O)C(=O)N1CCC(Oc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.
What is the InChIKey of (2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one?
The InChIKey is GKCJBTCWSQGBTN-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-17(34)27(35)32-13-10-20(11-14-32)36-26-21-9-12-28-24(21)33-25(31-26)22(16-30-33)19-7-8-23(29-15-19)18-5-3-2-4-6-18/h2-9,12,15-17,20,28,34H,10-11,13-14H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one?
(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one has a molecular weight of 482.54 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 135998754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).