1-[(1S,2R)-2-[1,3-dihydroxy-2-[[3-[1-[2-(3-hydroxyazetidin-1-yl)-6-(propan-2-ylamino)-4-pyridinyl]propan-2-ylamino]-2-pyridinyl]oxy]propoxy]cyclobutyl]-3-(propan-2-ylamino)pyridin-2-one

C34H49N7O6 — CID 139383842

IUPAC1-[(1S,2R)-2-[1,3-dihydroxy-2-[[3-[1-[2-(3-hydroxyazetidin-1-yl)-6-(propan-2-ylamino)-4-pyridinyl]propan-2-ylamino]-2-pyridinyl]oxy]propoxy]cyclobutyl]-3-(propan-2-ylamino)pyridin-2-one
SMILESCC(C)Nc1cc(CC(C)Nc2cccnc2OC(CO)C(O)O[C@@H]2CC[C@@H]2n2cccc(NC(C)C)c2=O)cc(N2CC(O)C2)n1
InChIInChI=1S/C34H49N7O6/c1-20(2)36-26-9-7-13-41(33(26)44)27-10-11-28(27)47-34(45)29(19-42)46-32-25(8-6-12-35-32)38-22(5)14-23-15-30(37-21(3)4)39-31(16-23)40-17-24(43)18-40/h6-9,12-13,15-16,20-22,24,27-29,34,36,38,42-43,45H,10-11,14,17-19H2,1-5H3,(H,37,39)/t22?,27-,28+,29?,34?/m0/s1
InChIKeyAIBYLOLILAEKTG-IOUYWEGISA-N
MW651.81 g/mol
LogP2.98
Rot. Bonds16

About 1-[(1S,2R)-2-[1,3-dihydroxy-2-[[3-[1-[2-(3-hydroxyazetidin-1-yl)-6-(propan-2-ylamino)-4-pyridinyl]propan-2-ylamino]-2-pyridinyl]oxy]propoxy]cyclobutyl]-3-(propan-2-ylamino)pyridin-2-one

1-[(1S,2R)-2-[1,3-dihydroxy-2-[[3-[1-[2-(3-hydroxyazetidin-1-yl)-6-(propan-2-ylamino)-4-pyridinyl]propan-2-ylamino]-2-pyridinyl]oxy]propoxy]cyclobutyl]-3-(propan-2-ylamino)pyridin-2-one (PubChem CID 139383842) has the molecular formula C34H49N7O6 and a molecular weight of 651.81 g/mol. Its IUPAC name is 1-[(1S,2R)-2-[1,3-dihydroxy-2-[[3-[1-[2-(3-hydroxyazetidin-1-yl)-6-(propan-2-ylamino)-4-pyridinyl]propan-2-ylamino]-2-pyridinyl]oxy]propoxy]cyclobutyl]-3-(propan-2-ylamino)pyridin-2-one.

Molecular Properties

Compound Name1-[(1S,2R)-2-[1,3-dihydroxy-2-[[3-[1-[2-(3-hydroxyazetidin-1-yl)-6-(propan-2-ylamino)-4-pyridinyl]propan-2-ylamino]-2-pyridinyl]oxy]propoxy]cyclobutyl]-3-(propan-2-ylamino)pyridin-2-one
PubChem CID139383842
Molecular FormulaC34H49N7O6
Molecular Weight651.81 g/mol
Exact Mass651.37
IUPAC Name1-[(1S,2R)-2-[1,3-dihydroxy-2-[[3-[1-[2-(3-hydroxyazetidin-1-yl)-6-(propan-2-ylamino)-4-pyridinyl]propan-2-ylamino]-2-pyridinyl]oxy]propoxy]cyclobutyl]-3-(propan-2-ylamino)pyridin-2-one
SMILESCC(C)Nc1cc(CC(C)Nc2cccnc2OC(CO)C(O)O[C@@H]2CC[C@@H]2n2cccc(NC(C)C)c2=O)cc(N2CC(O)C2)n1
InChIInChI=1S/C34H49N7O6/c1-20(2)36-26-9-7-13-41(33(26)44)27-10-11-28(27)47-34(45)29(19-42)46-32-25(8-6-12-35-32)38-22(5)14-23-15-30(37-21(3)4)39-31(16-23)40-17-24(43)18-40/h6-9,12-13,15-16,20-22,24,27-29,34,36,38,42-43,45H,10-11,14,17-19H2,1-5H3,(H,37,39)/t22?,27-,28+,29?,34?/m0/s1
InChIKeyAIBYLOLILAEKTG-IOUYWEGISA-N
XLogP2.98
TPSA166.26 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 52.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[(1S,2R)-2-[1,3-dihydroxy-2-[[3-[1-[2-(3-hydroxyazetidin-1-yl)-6-(propan-2-ylamino)-4-pyridinyl]propan-2-ylamino]-2-pyridinyl]oxy]propoxy]cyclobutyl]-3-(propan-2-ylamino)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-[1,3-dihydroxy-2-[[3-[1-[2-(3-hydroxyazetidin-1-yl)-6-(propan-2-ylamino)-4-pyridinyl]propan-2-ylamino]-2-pyridinyl]oxy]propoxy]cyclobutyl]-3-(propan-2-ylamino)pyridin-2-one?
The IUPAC name of 1-[(1S,2R)-2-[1,3-dihydroxy-2-[[3-[1-[2-(3-hydroxyazetidin-1-yl)-6-(propan-2-ylamino)-4-pyridinyl]propan-2-ylamino]-2-pyridinyl]oxy]propoxy]cyclobutyl]-3-(propan-2-ylamino)pyridin-2-one (CID 139383842) is 1-[(1S,2R)-2-[1,3-dihydroxy-2-[[3-[1-[2-(3-hydroxyazetidin-1-yl)-6-(propan-2-ylamino)-4-pyridinyl]propan-2-ylamino]-2-pyridinyl]oxy]propoxy]cyclobutyl]-3-(propan-2-ylamino)pyridin-2-one.
What is the SMILES notation for 1-[(1S,2R)-2-[1,3-dihydroxy-2-[[3-[1-[2-(3-hydroxyazetidin-1-yl)-6-(propan-2-ylamino)-4-pyridinyl]propan-2-ylamino]-2-pyridinyl]oxy]propoxy]cyclobutyl]-3-(propan-2-ylamino)pyridin-2-one?
The canonical SMILES for 1-[(1S,2R)-2-[1,3-dihydroxy-2-[[3-[1-[2-(3-hydroxyazetidin-1-yl)-6-(propan-2-ylamino)-4-pyridinyl]propan-2-ylamino]-2-pyridinyl]oxy]propoxy]cyclobutyl]-3-(propan-2-ylamino)pyridin-2-one is CC(C)Nc1cc(CC(C)Nc2cccnc2OC(CO)C(O)O[C@@H]2CC[C@@H]2n2cccc(NC(C)C)c2=O)cc(N2CC(O)C2)n1.
What is the InChIKey of 1-[(1S,2R)-2-[1,3-dihydroxy-2-[[3-[1-[2-(3-hydroxyazetidin-1-yl)-6-(propan-2-ylamino)-4-pyridinyl]propan-2-ylamino]-2-pyridinyl]oxy]propoxy]cyclobutyl]-3-(propan-2-ylamino)pyridin-2-one?
The InChIKey is AIBYLOLILAEKTG-IOUYWEGISA-N. The full InChI is InChI=1S/C34H49N7O6/c1-20(2)36-26-9-7-13-41(33(26)44)27-10-11-28(27)47-34(45)29(19-42)46-32-25(8-6-12-35-32)38-22(5)14-23-15-30(37-21(3)4)39-31(16-23)40-17-24(43)18-40/h6-9,12-13,15-16,20-22,24,27-29,34,36,38,42-43,45H,10-11,14,17-19H2,1-5H3,(H,37,39)/t22?,27-,28+,29?,34?/m0/s1.
What are the key properties of 1-[(1S,2R)-2-[1,3-dihydroxy-2-[[3-[1-[2-(3-hydroxyazetidin-1-yl)-6-(propan-2-ylamino)-4-pyridinyl]propan-2-ylamino]-2-pyridinyl]oxy]propoxy]cyclobutyl]-3-(propan-2-ylamino)pyridin-2-one?
1-[(1S,2R)-2-[1,3-dihydroxy-2-[[3-[1-[2-(3-hydroxyazetidin-1-yl)-6-(propan-2-ylamino)-4-pyridinyl]propan-2-ylamino]-2-pyridinyl]oxy]propoxy]cyclobutyl]-3-(propan-2-ylamino)pyridin-2-one has a molecular weight of 651.81 g/mol, XLogP of 2.98, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-[1,3-dihydroxy-2-[[3-[1-[2-(3-hydroxyazetidin-1-yl)-6-(propan-2-ylamino)-4-pyridinyl]propan-2-ylamino]-2-pyridinyl]oxy]propoxy]cyclobutyl]-3-(propan-2-ylamino)pyridin-2-one is sourced from PubChem (CID 139383842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).