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

C24H29N5O2 — CID 127033737

IUPAC1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea
SMILESO=C(Nc1cccc(CN2CCCCC2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIInChI=1S/C24H29N5O2/c30-23-18-9-7-10-19(22(18)20-11-2-5-15-29(20)23)26-24(31)27-21-12-6-8-17(25-21)16-28-13-3-1-4-14-28/h6-10,12,20H,1-5,11,13-16H2,(H2,25,26,27,31)
InChIKeyMEOSMYVZUOFNIN-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.39
Rot. Bonds4

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

1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea (PubChem CID 127033737) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(piperidin-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-(piperidin-1-ylmethyl)-2-pyridinyl]urea
PubChem CID127033737
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea
SMILESO=C(Nc1cccc(CN2CCCCC2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIInChI=1S/C24H29N5O2/c30-23-18-9-7-10-19(22(18)20-11-2-5-15-29(20)23)26-24(31)27-21-12-6-8-17(25-21)16-28-13-3-1-4-14-28/h6-10,12,20H,1-5,11,13-16H2,(H2,25,26,27,31)
InChIKeyMEOSMYVZUOFNIN-UHFFFAOYSA-N
XLogP4.39
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.39
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-(piperidin-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-(piperidin-1-ylmethyl)-2-pyridinyl]urea (CID 127033737) is 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(piperidin-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-(piperidin-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-(piperidin-1-ylmethyl)-2-pyridinyl]urea is O=C(Nc1cccc(CN2CCCCC2)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-(piperidin-1-ylmethyl)-2-pyridinyl]urea?
The InChIKey is MEOSMYVZUOFNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c30-23-18-9-7-10-19(22(18)20-11-2-5-15-29(20)23)26-24(31)27-21-12-6-8-17(25-21)16-28-13-3-1-4-14-28/h6-10,12,20H,1-5,11,13-16H2,(H2,25,26,27,31).
What are the key properties of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea?
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea has a molecular weight of 419.53 g/mol, XLogP of 4.39, 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-(piperidin-1-ylmethyl)-2-pyridinyl]urea is sourced from PubChem (CID 127033737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).