N-[(4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide

C26H27N5O3 — CID 123198215

IUPACN-[(4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
SMILESCOc1ccc(C(NC(=O)c2ccc3cnc(NC4CCOCC4)cc3c2)c2cn[nH]c2)cc1
InChIInChI=1S/C26H27N5O3/c1-33-23-6-4-17(5-7-23)25(21-15-28-29-16-21)31-26(32)18-2-3-19-14-27-24(13-20(19)12-18)30-22-8-10-34-11-9-22/h2-7,12-16,22,25H,8-11H2,1H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyTXBQMTIBLYEENU-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.08
Rot. Bonds7

About N-[(4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide

N-[(4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide (PubChem CID 123198215) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
PubChem CID123198215
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC NameN-[(4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
SMILESCOc1ccc(C(NC(=O)c2ccc3cnc(NC4CCOCC4)cc3c2)c2cn[nH]c2)cc1
InChIInChI=1S/C26H27N5O3/c1-33-23-6-4-17(5-7-23)25(21-15-28-29-16-21)31-26(32)18-2-3-19-14-27-24(13-20(19)12-18)30-22-8-10-34-11-9-22/h2-7,12-16,22,25H,8-11H2,1H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyTXBQMTIBLYEENU-UHFFFAOYSA-N
XLogP4.08
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
CID 123751023
N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-1H-pyrazole-4-carboxamide
CID 77079339
3-(2-hydroxyethylamino)-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]isoquinoline-6-carboxamide
CID 123365129
(3R)-N-[bis(4-methoxyphenyl)methyl]oxolane-3-carboxamide
CID 95275632
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71528855
N-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]cyclohexyl]acetamide
CID 58082313
N-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(3S)-oxolan-3-yl]amino]-1,6-naphthyridine-2-carboxamide
CID 121474062
4-methoxy-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 26174053
N-[1-(4-methoxyphenyl)ethyl]-6-morpholin-4-ylpyridine-3-carboxamide
CID 84570773
3-methoxy-N-(1-naphthalen-2-ylethyl)-4-(1H-pyrazol-4-yl)benzamide
CID 90354155
3-methoxy-N-[(1R)-1-naphthalen-2-ylethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 85469693
7-(oxan-4-ylamino)-N-[2-[2-(1H-pyrazol-4-yl)phenyl]ethyl]-1,6-naphthyridine-2-carboxamide
CID 90005591

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide (CID 123198215) is N-[(4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide is COc1ccc(C(NC(=O)c2ccc3cnc(NC4CCOCC4)cc3c2)c2cn[nH]c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide?
The InChIKey is TXBQMTIBLYEENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-33-23-6-4-17(5-7-23)25(21-15-28-29-16-21)31-26(32)18-2-3-19-14-27-24(13-20(19)12-18)30-22-8-10-34-11-9-22/h2-7,12-16,22,25H,8-11H2,1H3,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of N-[(4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide?
N-[(4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide is sourced from PubChem (CID 123198215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).