N-[6-[1,5-dimethyl-2-(morpholin-4-ylmethyl)pyrrol-3-yl]isoquinolin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide

C30H33N5O2 — CID 145392306

IUPACN-[6-[1,5-dimethyl-2-(morpholin-4-ylmethyl)pyrrol-3-yl]isoquinolin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide
SMILESCc1cc(-c2ccc3cnc(NC(=O)c4ccc5c(c4)CN(C)C5)cc3c2)c(CN2CCOCC2)n1C
InChIInChI=1S/C30H33N5O2/c1-20-12-27(28(34(20)3)19-35-8-10-37-11-9-35)21-4-6-23-16-31-29(15-25(23)13-21)32-30(36)22-5-7-24-17-33(2)18-26(24)14-22/h4-7,12-16H,8-11,17-19H2,1-3H3,(H,31,32,36)
InChIKeyKLSYZWPKAUPNDN-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.58
Rot. Bonds5

About N-[6-[1,5-dimethyl-2-(morpholin-4-ylmethyl)pyrrol-3-yl]isoquinolin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide

N-[6-[1,5-dimethyl-2-(morpholin-4-ylmethyl)pyrrol-3-yl]isoquinolin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide (PubChem CID 145392306) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is N-[6-[1,5-dimethyl-2-(morpholin-4-ylmethyl)pyrrol-3-yl]isoquinolin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[1,5-dimethyl-2-(morpholin-4-ylmethyl)pyrrol-3-yl]isoquinolin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide
PubChem CID145392306
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC NameN-[6-[1,5-dimethyl-2-(morpholin-4-ylmethyl)pyrrol-3-yl]isoquinolin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide
SMILESCc1cc(-c2ccc3cnc(NC(=O)c4ccc5c(c4)CN(C)C5)cc3c2)c(CN2CCOCC2)n1C
InChIInChI=1S/C30H33N5O2/c1-20-12-27(28(34(20)3)19-35-8-10-37-11-9-35)21-4-6-23-16-31-29(15-25(23)13-21)32-30(36)22-5-7-24-17-33(2)18-26(24)14-22/h4-7,12-16H,8-11,17-19H2,1-3H3,(H,31,32,36)
InChIKeyKLSYZWPKAUPNDN-UHFFFAOYSA-N
XLogP4.58
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide
CID 157330399
N-[6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 155141540
N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-methylbenzamide
CID 160845626
N-[1-(2-methyl-1,3-dihydroisoindol-5-yl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
CID 166787296
2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone
CID 152819762
N-[2-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 138589121
2-morpholin-4-yl-N-(6-pyridazin-4-ylisoquinolin-3-yl)acetamide
CID 138586327
N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138586311
4-methyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]benzamide
CID 155295664
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-morpholin-4-ylacetamide
CID 166702399
2-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 138586346
1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide
CID 166702221

Frequently Asked Questions

What is the IUPAC name of N-[6-[1,5-dimethyl-2-(morpholin-4-ylmethyl)pyrrol-3-yl]isoquinolin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of N-[6-[1,5-dimethyl-2-(morpholin-4-ylmethyl)pyrrol-3-yl]isoquinolin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide (CID 145392306) is N-[6-[1,5-dimethyl-2-(morpholin-4-ylmethyl)pyrrol-3-yl]isoquinolin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for N-[6-[1,5-dimethyl-2-(morpholin-4-ylmethyl)pyrrol-3-yl]isoquinolin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for N-[6-[1,5-dimethyl-2-(morpholin-4-ylmethyl)pyrrol-3-yl]isoquinolin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide is Cc1cc(-c2ccc3cnc(NC(=O)c4ccc5c(c4)CN(C)C5)cc3c2)c(CN2CCOCC2)n1C.
What is the InChIKey of N-[6-[1,5-dimethyl-2-(morpholin-4-ylmethyl)pyrrol-3-yl]isoquinolin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is KLSYZWPKAUPNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-20-12-27(28(34(20)3)19-35-8-10-37-11-9-35)21-4-6-23-16-31-29(15-25(23)13-21)32-30(36)22-5-7-24-17-33(2)18-26(24)14-22/h4-7,12-16H,8-11,17-19H2,1-3H3,(H,31,32,36).
What are the key properties of N-[6-[1,5-dimethyl-2-(morpholin-4-ylmethyl)pyrrol-3-yl]isoquinolin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide?
N-[6-[1,5-dimethyl-2-(morpholin-4-ylmethyl)pyrrol-3-yl]isoquinolin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 495.63 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1,5-dimethyl-2-(morpholin-4-ylmethyl)pyrrol-3-yl]isoquinolin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 145392306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).