1-[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-naphthalen-2-ylethanone

C30H33N5O3 — CID 10391653

IUPAC1-[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-naphthalen-2-ylethanone
SMILESCOc1cc2nc(N3CCN(C(=O)Cc4ccc5ccccc5c4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIInChI=1S/C30H33N5O3/c1-37-26-17-22-23(18-27(26)38-2)32-30(33-29(22)31)35-14-13-34(24-9-5-6-10-25(24)35)28(36)16-19-11-12-20-7-3-4-8-21(20)15-19/h3-4,7-8,11-12,15,17-18,24-25H,5-6,9-10,13-14,16H2,1-2H3,(H2,31,32,33)/t24-,25+/m1/s1
InChIKeyCMYABLZXUMAVKE-RPBOFIJWSA-N
MW511.63 g/mol
LogP4.58
Rot. Bonds5

About 1-[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-naphthalen-2-ylethanone

1-[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-naphthalen-2-ylethanone (PubChem CID 10391653) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 1-[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-naphthalen-2-ylethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-naphthalen-2-ylethanone
PubChem CID10391653
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name1-[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-naphthalen-2-ylethanone
SMILESCOc1cc2nc(N3CCN(C(=O)Cc4ccc5ccccc5c4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIInChI=1S/C30H33N5O3/c1-37-26-17-22-23(18-27(26)38-2)32-30(33-29(22)31)35-14-13-34(24-9-5-6-10-25(24)35)28(36)16-19-11-12-20-7-3-4-8-21(20)15-19/h3-4,7-8,11-12,15,17-18,24-25H,5-6,9-10,13-14,16H2,1-2H3,(H2,31,32,33)/t24-,25+/m1/s1
InChIKeyCMYABLZXUMAVKE-RPBOFIJWSA-N
XLogP4.58
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-naphthalen-2-ylethanone with MolForge

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Related Compounds

[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 24894147
2-[(4aR,8aS)-4-(5-methylfuran-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 12988015
2-(4-benzylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 45259798
1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone
CID 124799840
[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-(2-methylpiperidin-1-yl)methanone;hydrochloride
CID 45259834
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 13053562
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-iodopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 66773512
6,7-dimethoxy-2-(3-phenylpyrrolidin-1-yl)quinazolin-4-amine
CID 133299996
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
CID 3076908
2-(4-ethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 166201599
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride
CID 45108257
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,5,6,7,8-hexahydroquinoxalin-1-yl]-(furan-2-yl)methanone
CID 22294025

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-naphthalen-2-ylethanone?
The IUPAC name of 1-[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-naphthalen-2-ylethanone (CID 10391653) is 1-[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-naphthalen-2-ylethanone.
What is the SMILES notation for 1-[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-naphthalen-2-ylethanone?
The canonical SMILES for 1-[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-naphthalen-2-ylethanone is COc1cc2nc(N3CCN(C(=O)Cc4ccc5ccccc5c4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC.
What is the InChIKey of 1-[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-naphthalen-2-ylethanone?
The InChIKey is CMYABLZXUMAVKE-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-37-26-17-22-23(18-27(26)38-2)32-30(33-29(22)31)35-14-13-34(24-9-5-6-10-25(24)35)28(36)16-19-11-12-20-7-3-4-8-21(20)15-19/h3-4,7-8,11-12,15,17-18,24-25H,5-6,9-10,13-14,16H2,1-2H3,(H2,31,32,33)/t24-,25+/m1/s1.
What are the key properties of 1-[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-naphthalen-2-ylethanone?
1-[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-naphthalen-2-ylethanone has a molecular weight of 511.63 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-naphthalen-2-ylethanone is sourced from PubChem (CID 10391653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).