N-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C22H24N4O4 — CID 66967172

IUPACN-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCO)NC2
InChIInChI=1S/C22H24N4O4/c1-29-18-4-2-15-11-23-20(9-16(15)8-18)22(28)26-19-5-3-14(17-12-24-25-13-17)10-21(19)30-7-6-27/h2-5,8,10,12-13,20,23,27H,6-7,9,11H2,1H3,(H,24,25)(H,26,28)
InChIKeyONHCLCTUFDJBOB-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.11
Rot. Bonds7

About N-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 66967172) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID66967172
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC NameN-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCO)NC2
InChIInChI=1S/C22H24N4O4/c1-29-18-4-2-15-11-23-20(9-16(15)8-18)22(28)26-19-5-3-14(17-12-24-25-13-17)10-21(19)30-7-6-27/h2-5,8,10,12-13,20,23,27H,6-7,9,11H2,1H3,(H,24,25)(H,26,28)
InChIKeyONHCLCTUFDJBOB-UHFFFAOYSA-N
XLogP2.11
TPSA108.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 117076481
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 117075976
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 46900592
(3R)-6-methoxy-N-[2-(1-methylpiperidin-4-yl)oxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 117077638
(3R)-6-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 46900761
(3R)-6-methoxy-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117076600
(3R)-N-[2-[3-(dimethylamino)-3-oxopropyl]sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117076535
(3R)-N-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 46900131
N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075809
(3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566310
3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]urea
CID 68563409
(3S)-6-methoxy-N-[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566120

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of N-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 66967172) is N-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for N-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCO)NC2.
What is the InChIKey of N-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is ONHCLCTUFDJBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-29-18-4-2-15-11-23-20(9-16(15)8-18)22(28)26-19-5-3-14(17-12-24-25-13-17)10-21(19)30-7-6-27/h2-5,8,10,12-13,20,23,27H,6-7,9,11H2,1H3,(H,24,25)(H,26,28).
What are the key properties of N-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
N-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 2.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 66967172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).