1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(isoquinolin-4-ylmethyl)urea

C27H30N4O3 — CID 155169446

IUPAC1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(isoquinolin-4-ylmethyl)urea
SMILESCCN(CC)c1ccc2c(C)c(CCNC(=O)NCc3cncc4ccccc34)c(=O)oc2c1
InChIInChI=1S/C27H30N4O3/c1-4-31(5-2)21-10-11-22-18(3)23(26(32)34-25(22)14-21)12-13-29-27(33)30-17-20-16-28-15-19-8-6-7-9-24(19)20/h6-11,14-16H,4-5,12-13,17H2,1-3H3,(H2,29,30,33)
InChIKeyRTAIGWNOFSUBOB-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.54
Rot. Bonds8

About 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(isoquinolin-4-ylmethyl)urea

1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(isoquinolin-4-ylmethyl)urea (PubChem CID 155169446) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(isoquinolin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(isoquinolin-4-ylmethyl)urea
PubChem CID155169446
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(isoquinolin-4-ylmethyl)urea
SMILESCCN(CC)c1ccc2c(C)c(CCNC(=O)NCc3cncc4ccccc34)c(=O)oc2c1
InChIInChI=1S/C27H30N4O3/c1-4-31(5-2)21-10-11-22-18(3)23(26(32)34-25(22)14-21)12-13-29-27(33)30-17-20-16-28-15-19-8-6-7-9-24(19)20/h6-11,14-16H,4-5,12-13,17H2,1-3H3,(H2,29,30,33)
InChIKeyRTAIGWNOFSUBOB-UHFFFAOYSA-N
XLogP4.54
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(isoquinolin-4-ylmethyl)urea?
The IUPAC name of 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(isoquinolin-4-ylmethyl)urea (CID 155169446) is 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(isoquinolin-4-ylmethyl)urea.
What is the SMILES notation for 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(isoquinolin-4-ylmethyl)urea?
The canonical SMILES for 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(isoquinolin-4-ylmethyl)urea is CCN(CC)c1ccc2c(C)c(CCNC(=O)NCc3cncc4ccccc34)c(=O)oc2c1.
What is the InChIKey of 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(isoquinolin-4-ylmethyl)urea?
The InChIKey is RTAIGWNOFSUBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-4-31(5-2)21-10-11-22-18(3)23(26(32)34-25(22)14-21)12-13-29-27(33)30-17-20-16-28-15-19-8-6-7-9-24(19)20/h6-11,14-16H,4-5,12-13,17H2,1-3H3,(H2,29,30,33).
What are the key properties of 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(isoquinolin-4-ylmethyl)urea?
1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(isoquinolin-4-ylmethyl)urea has a molecular weight of 458.56 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(isoquinolin-4-ylmethyl)urea is sourced from PubChem (CID 155169446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).