N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazacyclohepta-2,4,5,7-tetraene-2-carboxamide

C18H20N4O2 — CID 126546247

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazacyclohepta-2,4,5,7-tetraene-2-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)C1=CN=C=CC=N1
InChIInChI=1S/C18H20N4O2/c23-16(10-21-18(24)17-11-19-7-3-8-20-17)13-22-9-6-14-4-1-2-5-15(14)12-22/h1-5,8,11,16,23H,6,9-10,12-13H2,(H,21,24)/t16-/m0/s1
InChIKeyQMKZVXAYFFYOLR-INIZCTEOSA-N
MW324.38 g/mol
LogP0.67
Rot. Bonds5

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazacyclohepta-2,4,5,7-tetraene-2-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazacyclohepta-2,4,5,7-tetraene-2-carboxamide (PubChem CID 126546247) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazacyclohepta-2,4,5,7-tetraene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazacyclohepta-2,4,5,7-tetraene-2-carboxamide
PubChem CID126546247
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazacyclohepta-2,4,5,7-tetraene-2-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)C1=CN=C=CC=N1
InChIInChI=1S/C18H20N4O2/c23-16(10-21-18(24)17-11-19-7-3-8-20-17)13-22-9-6-14-4-1-2-5-15(14)12-22/h1-5,8,11,16,23H,6,9-10,12-13H2,(H,21,24)/t16-/m0/s1
InChIKeyQMKZVXAYFFYOLR-INIZCTEOSA-N
XLogP0.67
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazacyclohepta-2,4,5,7-tetraene-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazacyclohepta-2,4,5,7-tetraene-2-carboxamide (CID 126546247) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazacyclohepta-2,4,5,7-tetraene-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazacyclohepta-2,4,5,7-tetraene-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazacyclohepta-2,4,5,7-tetraene-2-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)C1=CN=C=CC=N1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazacyclohepta-2,4,5,7-tetraene-2-carboxamide?
The InChIKey is QMKZVXAYFFYOLR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N4O2/c23-16(10-21-18(24)17-11-19-7-3-8-20-17)13-22-9-6-14-4-1-2-5-15(14)12-22/h1-5,8,11,16,23H,6,9-10,12-13H2,(H,21,24)/t16-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazacyclohepta-2,4,5,7-tetraene-2-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazacyclohepta-2,4,5,7-tetraene-2-carboxamide has a molecular weight of 324.38 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazacyclohepta-2,4,5,7-tetraene-2-carboxamide is sourced from PubChem (CID 126546247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).