2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate

C13H14N4O3 — CID 106772640

IUPAC2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)c1cnc(N)c2ccccc12
InChIInChI=1S/C13H14N4O3/c14-11-9-4-2-1-3-8(9)10(7-17-11)12(18)16-5-6-20-13(15)19/h1-4,7H,5-6H2,(H2,14,17)(H2,15,19)(H,16,18)
InChIKeyUTRLDHQFVQLWEK-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.64
Rot. Bonds4

About 2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate

2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate (PubChem CID 106772640) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate.

Molecular Properties

Compound Name2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate
PubChem CID106772640
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)c1cnc(N)c2ccccc12
InChIInChI=1S/C13H14N4O3/c14-11-9-4-2-1-3-8(9)10(7-17-11)12(18)16-5-6-20-13(15)19/h1-4,7H,5-6H2,(H2,14,17)(H2,15,19)(H,16,18)
InChIKeyUTRLDHQFVQLWEK-UHFFFAOYSA-N
XLogP0.64
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide
CID 106770080
1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide
CID 106769712
1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide
CID 106771455
1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide
CID 106773007
1-amino-N-(cyclopropylmethyl)isoquinoline-4-carboxamide
CID 106770157
1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
CID 106772541
1-amino-N-[2-(1H-imidazol-2-yl)ethyl]isoquinoline-4-carboxamide
CID 106772922
1-amino-N-(2H-tetrazol-5-ylmethyl)isoquinoline-4-carboxamide
CID 106771195
1-amino-N-[2-(1,3-thiazol-4-yl)ethyl]isoquinoline-4-carboxamide
CID 106771922
1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide
CID 106772878
1-amino-N-(thiophen-2-ylmethyl)isoquinoline-4-carboxamide
CID 106770448
1-amino-N-(1,3-thiazol-5-ylmethyl)isoquinoline-4-carboxamide
CID 106772963

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate?
The IUPAC name of 2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate (CID 106772640) is 2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate.
What is the SMILES notation for 2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate?
The canonical SMILES for 2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate is NC(=O)OCCNC(=O)c1cnc(N)c2ccccc12.
What is the InChIKey of 2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate?
The InChIKey is UTRLDHQFVQLWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c14-11-9-4-2-1-3-8(9)10(7-17-11)12(18)16-5-6-20-13(15)19/h1-4,7H,5-6H2,(H2,14,17)(H2,15,19)(H,16,18).
What are the key properties of 2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate?
2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate has a molecular weight of 274.28 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate is sourced from PubChem (CID 106772640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).