(10bR)-1-(3-pyridin-3-ylpropyl)-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one

C19H21N3O — CID 124842552

IUPAC(10bR)-1-(3-pyridin-3-ylpropyl)-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one
SMILESO=C1c2ccccc2[C@@H]2N(CCCc3cccnc3)CCCN12
InChIInChI=1S/C19H21N3O/c23-19-17-9-2-1-8-16(17)18-21(12-5-13-22(18)19)11-4-7-15-6-3-10-20-14-15/h1-3,6,8-10,14,18H,4-5,7,11-13H2/t18-/m1/s1
InChIKeyCIVNXWLNILBDJK-GOSISDBHSA-N
MW307.40 g/mol
LogP2.87
Rot. Bonds4

About (10bR)-1-(3-pyridin-3-ylpropyl)-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one

(10bR)-1-(3-pyridin-3-ylpropyl)-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one (PubChem CID 124842552) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is (10bR)-1-(3-pyridin-3-ylpropyl)-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name(10bR)-1-(3-pyridin-3-ylpropyl)-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one
PubChem CID124842552
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name(10bR)-1-(3-pyridin-3-ylpropyl)-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one
SMILESO=C1c2ccccc2[C@@H]2N(CCCc3cccnc3)CCCN12
InChIInChI=1S/C19H21N3O/c23-19-17-9-2-1-8-16(17)18-21(12-5-13-22(18)19)11-4-7-15-6-3-10-20-14-15/h1-3,6,8-10,14,18H,4-5,7,11-13H2/t18-/m1/s1
InChIKeyCIVNXWLNILBDJK-GOSISDBHSA-N
XLogP2.87
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (10bR)-1-(3-pyridin-3-ylpropyl)-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one?
The IUPAC name of (10bR)-1-(3-pyridin-3-ylpropyl)-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one (CID 124842552) is (10bR)-1-(3-pyridin-3-ylpropyl)-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one.
What is the SMILES notation for (10bR)-1-(3-pyridin-3-ylpropyl)-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one?
The canonical SMILES for (10bR)-1-(3-pyridin-3-ylpropyl)-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one is O=C1c2ccccc2[C@@H]2N(CCCc3cccnc3)CCCN12.
What is the InChIKey of (10bR)-1-(3-pyridin-3-ylpropyl)-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one?
The InChIKey is CIVNXWLNILBDJK-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21N3O/c23-19-17-9-2-1-8-16(17)18-21(12-5-13-22(18)19)11-4-7-15-6-3-10-20-14-15/h1-3,6,8-10,14,18H,4-5,7,11-13H2/t18-/m1/s1.
What are the key properties of (10bR)-1-(3-pyridin-3-ylpropyl)-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one?
(10bR)-1-(3-pyridin-3-ylpropyl)-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one has a molecular weight of 307.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-1-(3-pyridin-3-ylpropyl)-2,3,4,10b-tetrahydropyrimido[1,2-b]isoindol-6-one is sourced from PubChem (CID 124842552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).