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

C23H29N5O2 — CID 127031570

IUPAC1-[6-(diethylaminomethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
SMILESCCN(CC)Cc1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIInChI=1S/C23H29N5O2/c1-3-27(4-2)15-16-9-7-13-20(24-16)26-23(30)25-18-11-8-10-17-21(18)19-12-5-6-14-28(19)22(17)29/h7-11,13,19H,3-6,12,14-15H2,1-2H3,(H2,24,25,26,30)
InChIKeyQRVWMWPFAKMZQT-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.25
Rot. Bonds6

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

1-[6-(diethylaminomethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea (PubChem CID 127031570) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-[6-(diethylaminomethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea.

Molecular Properties

Compound Name1-[6-(diethylaminomethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
PubChem CID127031570
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name1-[6-(diethylaminomethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
SMILESCCN(CC)Cc1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIInChI=1S/C23H29N5O2/c1-3-27(4-2)15-16-9-7-13-20(24-16)26-23(30)25-18-11-8-10-17-21(18)19-12-5-6-14-28(19)22(17)29/h7-11,13,19H,3-6,12,14-15H2,1-2H3,(H2,24,25,26,30)
InChIKeyQRVWMWPFAKMZQT-UHFFFAOYSA-N
XLogP4.25
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[6-(diethylaminomethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(diethylaminomethyl)-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-(diethylaminomethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea (CID 127031570) is 1-[6-(diethylaminomethyl)-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-(diethylaminomethyl)-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-(diethylaminomethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea is CCN(CC)Cc1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1.
What is the InChIKey of 1-[6-(diethylaminomethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
The InChIKey is QRVWMWPFAKMZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-3-27(4-2)15-16-9-7-13-20(24-16)26-23(30)25-18-11-8-10-17-21(18)19-12-5-6-14-28(19)22(17)29/h7-11,13,19H,3-6,12,14-15H2,1-2H3,(H2,24,25,26,30).
What are the key properties of 1-[6-(diethylaminomethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
1-[6-(diethylaminomethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea has a molecular weight of 407.52 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(diethylaminomethyl)-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea is sourced from PubChem (CID 127031570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).