(2,5-dihydroxypyrrol-1-yl) N-[3-[2-(diethylamino)ethylcarbamoyl]isoquinolin-6-yl]carbamate

C21H25N5O5 — CID 137153373

IUPAC(2,5-dihydroxypyrrol-1-yl) N-[3-[2-(diethylamino)ethylcarbamoyl]isoquinolin-6-yl]carbamate
SMILESCCN(CC)CCNC(=O)c1cc2cc(NC(=O)On3c(O)ccc3O)ccc2cn1
InChIInChI=1S/C21H25N5O5/c1-3-25(4-2)10-9-22-20(29)17-12-15-11-16(6-5-14(15)13-23-17)24-21(30)31-26-18(27)7-8-19(26)28/h5-8,11-13,27-28H,3-4,9-10H2,1-2H3,(H,22,29)(H,24,30)
InChIKeyLGMXTJNNFIDOEU-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.18
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) N-[3-[2-(diethylamino)ethylcarbamoyl]isoquinolin-6-yl]carbamate

(2,5-dihydroxypyrrol-1-yl) N-[3-[2-(diethylamino)ethylcarbamoyl]isoquinolin-6-yl]carbamate (PubChem CID 137153373) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) N-[3-[2-(diethylamino)ethylcarbamoyl]isoquinolin-6-yl]carbamate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) N-[3-[2-(diethylamino)ethylcarbamoyl]isoquinolin-6-yl]carbamate
PubChem CID137153373
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name(2,5-dihydroxypyrrol-1-yl) N-[3-[2-(diethylamino)ethylcarbamoyl]isoquinolin-6-yl]carbamate
SMILESCCN(CC)CCNC(=O)c1cc2cc(NC(=O)On3c(O)ccc3O)ccc2cn1
InChIInChI=1S/C21H25N5O5/c1-3-25(4-2)10-9-22-20(29)17-12-15-11-16(6-5-14(15)13-23-17)24-21(30)31-26-18(27)7-8-19(26)28/h5-8,11-13,27-28H,3-4,9-10H2,1-2H3,(H,22,29)(H,24,30)
InChIKeyLGMXTJNNFIDOEU-UHFFFAOYSA-N
XLogP2.18
TPSA128.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) N-[6-[2-(diethylamino)ethylcarbamoyl]naphthalen-2-yl]carbamate
CID 123934164
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CID 143617083
2-(diethylamino)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate
CID 164967106
N-[2-(diethylamino)ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride
CID 90664604
5-bromo-N-[3-(diethylamino)propyl]pyridine-2-carboxamide
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CID 19264128
1-[2-(diethylamino)ethyl]-3-(1H-indazol-6-yl)urea
CID 91829802
6-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethylcarbamoylamino]-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide
CID 122448998
N-[2-(diethylamino)ethyl]-6-(125I)iodoquinoline-2-carboxamide;dihydrochloride
CID 24879197
N-[2-(diethylamino)ethyl]-6-fluoropyridine-2-carboxamide
CID 115496571
N-[2-(diethylamino)ethyl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 4677770
N-[2-(diethylamino)ethyl]-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) N-[3-[2-(diethylamino)ethylcarbamoyl]isoquinolin-6-yl]carbamate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) N-[3-[2-(diethylamino)ethylcarbamoyl]isoquinolin-6-yl]carbamate (CID 137153373) is (2,5-dihydroxypyrrol-1-yl) N-[3-[2-(diethylamino)ethylcarbamoyl]isoquinolin-6-yl]carbamate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) N-[3-[2-(diethylamino)ethylcarbamoyl]isoquinolin-6-yl]carbamate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) N-[3-[2-(diethylamino)ethylcarbamoyl]isoquinolin-6-yl]carbamate is CCN(CC)CCNC(=O)c1cc2cc(NC(=O)On3c(O)ccc3O)ccc2cn1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) N-[3-[2-(diethylamino)ethylcarbamoyl]isoquinolin-6-yl]carbamate?
The InChIKey is LGMXTJNNFIDOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-3-25(4-2)10-9-22-20(29)17-12-15-11-16(6-5-14(15)13-23-17)24-21(30)31-26-18(27)7-8-19(26)28/h5-8,11-13,27-28H,3-4,9-10H2,1-2H3,(H,22,29)(H,24,30).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) N-[3-[2-(diethylamino)ethylcarbamoyl]isoquinolin-6-yl]carbamate?
(2,5-dihydroxypyrrol-1-yl) N-[3-[2-(diethylamino)ethylcarbamoyl]isoquinolin-6-yl]carbamate has a molecular weight of 427.46 g/mol, XLogP of 2.18, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) N-[3-[2-(diethylamino)ethylcarbamoyl]isoquinolin-6-yl]carbamate is sourced from PubChem (CID 137153373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).