7-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide

C26H27N5O3S — CID 68960101

IUPAC7-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3sc4nccnc4c3N)cc1)CC2
InChIInChI=1S/C26H27N5O3S/c1-33-20-13-17-8-12-31(15-18(17)14-21(20)34-2)11-7-16-3-5-19(6-4-16)30-25(32)24-22(27)23-26(35-24)29-10-9-28-23/h3-6,9-10,13-14H,7-8,11-12,15,27H2,1-2H3,(H,30,32)
InChIKeyMXPARQPVKBEUKQ-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.14
Rot. Bonds7

About 7-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide

7-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 68960101) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 7-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound Name7-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide
PubChem CID68960101
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name7-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3sc4nccnc4c3N)cc1)CC2
InChIInChI=1S/C26H27N5O3S/c1-33-20-13-17-8-12-31(15-18(17)14-21(20)34-2)11-7-16-3-5-19(6-4-16)30-25(32)24-22(27)23-26(35-24)29-10-9-28-23/h3-6,9-10,13-14H,7-8,11-12,15,27H2,1-2H3,(H,30,32)
InChIKeyMXPARQPVKBEUKQ-UHFFFAOYSA-N
XLogP4.14
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea
CID 44565509
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide
CID 22004551
4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline
CID 10041227
1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide
CID 70011165
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 122188621
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)propanamide
CID 109031268
6-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide;quinoline-3-carboxylic acid
CID 172782919
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide;methanesulfonic acid;hydrate
CID 167995906
N-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
CID 121256122
methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-nitrobenzoate
CID 25223300
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-methylidene-10H-acridine-4-carboxamide
CID 89020586
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide
CID 122188659

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of 7-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide (CID 68960101) is 7-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide.
What is the SMILES notation for 7-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for 7-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3sc4nccnc4c3N)cc1)CC2.
What is the InChIKey of 7-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is MXPARQPVKBEUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-33-20-13-17-8-12-31(15-18(17)14-21(20)34-2)11-7-16-3-5-19(6-4-16)30-25(32)24-22(27)23-26(35-24)29-10-9-28-23/h3-6,9-10,13-14H,7-8,11-12,15,27H2,1-2H3,(H,30,32).
What are the key properties of 7-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide?
7-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 68960101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).