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

C23H25N7O3 — CID 155548654

IUPAC1-[4-[(1-methyltriazol-4-yl)methoxymethyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
SMILESCn1cc(COCc2ccnc(NC(=O)Nc3cccc4c3C3CCCCN3C4=O)c2)nn1
InChIInChI=1S/C23H25N7O3/c1-29-12-16(27-28-29)14-33-13-15-8-9-24-20(11-15)26-23(32)25-18-6-4-5-17-21(18)19-7-2-3-10-30(19)22(17)31/h4-6,8-9,11-12,19H,2-3,7,10,13-14H2,1H3,(H2,24,25,26,32)
InChIKeyCXLWAPHHTVIISB-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.25
Rot. Bonds6

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

1-[4-[(1-methyltriazol-4-yl)methoxymethyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea (PubChem CID 155548654) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-[4-[(1-methyltriazol-4-yl)methoxymethyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea.

Molecular Properties

Compound Name1-[4-[(1-methyltriazol-4-yl)methoxymethyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
PubChem CID155548654
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name1-[4-[(1-methyltriazol-4-yl)methoxymethyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
SMILESCn1cc(COCc2ccnc(NC(=O)Nc3cccc4c3C3CCCCN3C4=O)c2)nn1
InChIInChI=1S/C23H25N7O3/c1-29-12-16(27-28-29)14-33-13-15-8-9-24-20(11-15)26-23(32)25-18-6-4-5-17-21(18)19-7-2-3-10-30(19)22(17)31/h4-6,8-9,11-12,19H,2-3,7,10,13-14H2,1H3,(H2,24,25,26,32)
InChIKeyCXLWAPHHTVIISB-UHFFFAOYSA-N
XLogP3.25
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-methyltriazol-4-yl)methoxymethyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
The IUPAC name of 1-[4-[(1-methyltriazol-4-yl)methoxymethyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea (CID 155548654) is 1-[4-[(1-methyltriazol-4-yl)methoxymethyl]-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-[4-[(1-methyltriazol-4-yl)methoxymethyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
The canonical SMILES for 1-[4-[(1-methyltriazol-4-yl)methoxymethyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea is Cn1cc(COCc2ccnc(NC(=O)Nc3cccc4c3C3CCCCN3C4=O)c2)nn1.
What is the InChIKey of 1-[4-[(1-methyltriazol-4-yl)methoxymethyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
The InChIKey is CXLWAPHHTVIISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-29-12-16(27-28-29)14-33-13-15-8-9-24-20(11-15)26-23(32)25-18-6-4-5-17-21(18)19-7-2-3-10-30(19)22(17)31/h4-6,8-9,11-12,19H,2-3,7,10,13-14H2,1H3,(H2,24,25,26,32).
What are the key properties of 1-[4-[(1-methyltriazol-4-yl)methoxymethyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
1-[4-[(1-methyltriazol-4-yl)methoxymethyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea has a molecular weight of 447.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-methyltriazol-4-yl)methoxymethyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea is sourced from PubChem (CID 155548654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).