1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]urea

C23H27N5O2 — CID 127033738

IUPAC1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]urea
SMILESO=C(Nc1cccc(CN2CCCC2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIInChI=1S/C23H27N5O2/c29-22-17-8-6-9-18(21(17)19-10-1-2-14-28(19)22)25-23(30)26-20-11-5-7-16(24-20)15-27-12-3-4-13-27/h5-9,11,19H,1-4,10,12-15H2,(H2,24,25,26,30)
InChIKeyZHGPXTXAVBCOTI-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.00
Rot. Bonds4

About 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]urea

1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]urea (PubChem CID 127033738) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]urea
PubChem CID127033738
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]urea
SMILESO=C(Nc1cccc(CN2CCCC2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIInChI=1S/C23H27N5O2/c29-22-17-8-6-9-18(21(17)19-10-1-2-14-28(19)22)25-23(30)26-20-11-5-7-16(24-20)15-27-12-3-4-13-27/h5-9,11,19H,1-4,10,12-15H2,(H2,24,25,26,30)
InChIKeyZHGPXTXAVBCOTI-UHFFFAOYSA-N
XLogP4.00
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]urea?
The IUPAC name of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]urea (CID 127033738) is 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]urea is O=C(Nc1cccc(CN2CCCC2)n1)Nc1cccc2c1C1CCCCN1C2=O.
What is the InChIKey of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]urea?
The InChIKey is ZHGPXTXAVBCOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c29-22-17-8-6-9-18(21(17)19-10-1-2-14-28(19)22)25-23(30)26-20-11-5-7-16(24-20)15-27-12-3-4-13-27/h5-9,11,19H,1-4,10,12-15H2,(H2,24,25,26,30).
What are the key properties of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]urea?
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]urea has a molecular weight of 405.50 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]urea is sourced from PubChem (CID 127033738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).