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

C23H27N5O3 — CID 127033735

IUPAC1-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
SMILESO=C(Nc1cccc(CN2CCOCC2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIInChI=1S/C23H27N5O3/c29-22-17-6-4-7-18(21(17)19-8-1-2-10-28(19)22)25-23(30)26-20-9-3-5-16(24-20)15-27-11-13-31-14-12-27/h3-7,9,19H,1-2,8,10-15H2,(H2,24,25,26,30)
InChIKeyJXYWLUPPWXUGMI-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.24
Rot. Bonds4

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

1-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea (PubChem CID 127033735) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea.

Molecular Properties

Compound Name1-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
PubChem CID127033735
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name1-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
SMILESO=C(Nc1cccc(CN2CCOCC2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIInChI=1S/C23H27N5O3/c29-22-17-6-4-7-18(21(17)19-8-1-2-10-28(19)22)25-23(30)26-20-9-3-5-16(24-20)15-27-11-13-31-14-12-27/h3-7,9,19H,1-2,8,10-15H2,(H2,24,25,26,30)
InChIKeyJXYWLUPPWXUGMI-UHFFFAOYSA-N
XLogP3.24
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
The IUPAC name of 1-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea (CID 127033735) is 1-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea.
What is the SMILES notation for 1-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
The canonical SMILES for 1-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea is O=C(Nc1cccc(CN2CCOCC2)n1)Nc1cccc2c1C1CCCCN1C2=O.
What is the InChIKey of 1-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
The InChIKey is JXYWLUPPWXUGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c29-22-17-6-4-7-18(21(17)19-8-1-2-10-28(19)22)25-23(30)26-20-9-3-5-16(24-20)15-27-11-13-31-14-12-27/h3-7,9,19H,1-2,8,10-15H2,(H2,24,25,26,30).
What are the key properties of 1-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
1-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea has a molecular weight of 421.50 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea is sourced from PubChem (CID 127033735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).