1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-pyridin-2-ylurea

C19H20N4O3 — CID 122187688

IUPAC1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-pyridin-2-ylurea
SMILESCO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4ccccn4)c3[C@@H]2C1
InChIInChI=1S/C19H20N4O3/c1-26-12-8-10-23-15(11-12)17-13(18(23)24)5-4-6-14(17)21-19(25)22-16-7-2-3-9-20-16/h2-7,9,12,15H,8,10-11H2,1H3,(H2,20,21,22,25)/t12-,15+/m1/s1
InChIKeyLNDFIOHOUFFVLV-DOMZBBRYSA-N
MW352.39 g/mol
LogP3.03
Rot. Bonds3

About 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-pyridin-2-ylurea

1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-pyridin-2-ylurea (PubChem CID 122187688) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-pyridin-2-ylurea
PubChem CID122187688
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-pyridin-2-ylurea
SMILESCO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4ccccn4)c3[C@@H]2C1
InChIInChI=1S/C19H20N4O3/c1-26-12-8-10-23-15(11-12)17-13(18(23)24)5-4-6-14(17)21-19(25)22-16-7-2-3-9-20-16/h2-7,9,12,15H,8,10-11H2,1H3,(H2,20,21,22,25)/t12-,15+/m1/s1
InChIKeyLNDFIOHOUFFVLV-DOMZBBRYSA-N
XLogP3.03
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-pyridin-2-ylurea?
The IUPAC name of 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-pyridin-2-ylurea (CID 122187688) is 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-pyridin-2-ylurea.
What is the SMILES notation for 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-pyridin-2-ylurea?
The canonical SMILES for 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-pyridin-2-ylurea is CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4ccccn4)c3[C@@H]2C1.
What is the InChIKey of 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-pyridin-2-ylurea?
The InChIKey is LNDFIOHOUFFVLV-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-26-12-8-10-23-15(11-12)17-13(18(23)24)5-4-6-14(17)21-19(25)22-16-7-2-3-9-20-16/h2-7,9,12,15H,8,10-11H2,1H3,(H2,20,21,22,25)/t12-,15+/m1/s1.
What are the key properties of 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-pyridin-2-ylurea?
1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-pyridin-2-ylurea has a molecular weight of 352.39 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-pyridin-2-ylurea is sourced from PubChem (CID 122187688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).