1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea

C16H17N5O — CID 67450978

IUPAC1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2cccc(Cc3ncc[nH]3)c2cn1
InChIInChI=1S/C16H17N5O/c1-2-17-16(22)21-15-9-12-5-3-4-11(13(12)10-20-15)8-14-18-6-7-19-14/h3-7,9-10H,2,8H2,1H3,(H,18,19)(H2,17,20,21,22)
InChIKeyNTSDZGCNGUXGQP-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.69
Rot. Bonds4

About 1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea

1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea (PubChem CID 67450978) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea
PubChem CID67450978
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2cccc(Cc3ncc[nH]3)c2cn1
InChIInChI=1S/C16H17N5O/c1-2-17-16(22)21-15-9-12-5-3-4-11(13(12)10-20-15)8-14-18-6-7-19-14/h3-7,9-10H,2,8H2,1H3,(H,18,19)(H2,17,20,21,22)
InChIKeyNTSDZGCNGUXGQP-UHFFFAOYSA-N
XLogP2.69
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide
CID 66576105
1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea
CID 67447739
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide
CID 123220049
1-ethyl-3-[8-[(2-methyl-3-pyridinyl)oxymethyl]isoquinolin-3-yl]urea;hydrochloride
CID 67449709
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]pyridine-2-carboxamide
CID 66576180
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide
CID 123999228
1-ethyl-3-[8-(3-methylanilino)isoquinolin-3-yl]urea
CID 141308387
1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
CID 141308384
pyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate
CID 66576184
2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid
CID 67448484
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide
CID 67447946
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide
CID 67450696

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea?
The IUPAC name of 1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea (CID 67450978) is 1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea is CCNC(=O)Nc1cc2cccc(Cc3ncc[nH]3)c2cn1.
What is the InChIKey of 1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea?
The InChIKey is NTSDZGCNGUXGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-2-17-16(22)21-15-9-12-5-3-4-11(13(12)10-20-15)8-14-18-6-7-19-14/h3-7,9-10H,2,8H2,1H3,(H,18,19)(H2,17,20,21,22).
What are the key properties of 1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea?
1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea has a molecular weight of 295.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea is sourced from PubChem (CID 67450978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).