N-[3-[(dimethylamino)methyl]phenyl]-4-isoquinolin-5-yl-2-methylpiperazine-1-carboxamide

C24H29N5O — CID 166233945

IUPACN-[3-[(dimethylamino)methyl]phenyl]-4-isoquinolin-5-yl-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2cccc3cnccc23)CCN1C(=O)Nc1cccc(CN(C)C)c1
InChIInChI=1S/C24H29N5O/c1-18-16-28(23-9-5-7-20-15-25-11-10-22(20)23)12-13-29(18)24(30)26-21-8-4-6-19(14-21)17-27(2)3/h4-11,14-15,18H,12-13,16-17H2,1-3H3,(H,26,30)
InChIKeyBUQNCKDQQBSLCW-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.04
Rot. Bonds4

About N-[3-[(dimethylamino)methyl]phenyl]-4-isoquinolin-5-yl-2-methylpiperazine-1-carboxamide

N-[3-[(dimethylamino)methyl]phenyl]-4-isoquinolin-5-yl-2-methylpiperazine-1-carboxamide (PubChem CID 166233945) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]phenyl]-4-isoquinolin-5-yl-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]phenyl]-4-isoquinolin-5-yl-2-methylpiperazine-1-carboxamide
PubChem CID166233945
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC NameN-[3-[(dimethylamino)methyl]phenyl]-4-isoquinolin-5-yl-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2cccc3cnccc23)CCN1C(=O)Nc1cccc(CN(C)C)c1
InChIInChI=1S/C24H29N5O/c1-18-16-28(23-9-5-7-20-15-25-11-10-22(20)23)12-13-29(18)24(30)26-21-8-4-6-19(14-21)17-27(2)3/h4-11,14-15,18H,12-13,16-17H2,1-3H3,(H,26,30)
InChIKeyBUQNCKDQQBSLCW-UHFFFAOYSA-N
XLogP4.04
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one
CID 154839340
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-isoquinolin-5-yl-2-methylpiperazin-1-yl)methanone
CID 138056691
4-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-1,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
CID 166234129
4-chloro-N-[3-[(dimethylamino)methyl]phenyl]pyridine-3-carboxamide
CID 81227089
4-(1-benzothiophen-4-yl)-N-[5-[(dimethylamino)methyl]-3-pyridinyl]piperazine-1-carboxamide
CID 167818171
5-[(3S)-3-methylpiperazin-1-yl]isoquinoline
CID 94873112
5-(3-methyl-1,4-diazepan-1-yl)isoquinoline
CID 64945525
3-[3-[(dimethylamino)methyl]phenyl]-1-(2-hydroxyethyl)-1-(pyridin-3-ylmethyl)urea
CID 111102179
N-[3-[(dimethylamino)methyl]phenyl]-5-hydroxypyridine-3-carboxamide
CID 63860097
2-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103978190
1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 70750081
(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]-N-(3-trimethylsilylphenyl)piperazine-1-carboxamide
CID 51349069

Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]phenyl]-4-isoquinolin-5-yl-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]phenyl]-4-isoquinolin-5-yl-2-methylpiperazine-1-carboxamide (CID 166233945) is N-[3-[(dimethylamino)methyl]phenyl]-4-isoquinolin-5-yl-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]phenyl]-4-isoquinolin-5-yl-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]phenyl]-4-isoquinolin-5-yl-2-methylpiperazine-1-carboxamide is CC1CN(c2cccc3cnccc23)CCN1C(=O)Nc1cccc(CN(C)C)c1.
What is the InChIKey of N-[3-[(dimethylamino)methyl]phenyl]-4-isoquinolin-5-yl-2-methylpiperazine-1-carboxamide?
The InChIKey is BUQNCKDQQBSLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-18-16-28(23-9-5-7-20-15-25-11-10-22(20)23)12-13-29(18)24(30)26-21-8-4-6-19(14-21)17-27(2)3/h4-11,14-15,18H,12-13,16-17H2,1-3H3,(H,26,30).
What are the key properties of N-[3-[(dimethylamino)methyl]phenyl]-4-isoquinolin-5-yl-2-methylpiperazine-1-carboxamide?
N-[3-[(dimethylamino)methyl]phenyl]-4-isoquinolin-5-yl-2-methylpiperazine-1-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]phenyl]-4-isoquinolin-5-yl-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 166233945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).