(3aR,7aS)-2-quinazolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C16H20N4 — CID 61142833

IUPAC(3aR,7aS)-2-quinazolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(c3ncnc4ccccc34)C[C@@H]2C1
InChIInChI=1S/C16H20N4/c17-13-6-5-11-8-20(9-12(11)7-13)16-14-3-1-2-4-15(14)18-10-19-16/h1-4,10-13H,5-9,17H2/t11-,12+,13?/m1/s1
InChIKeyHQHMASCNQBUWMT-OJRHAOMCSA-N
MW268.36 g/mol
LogP2.19
Rot. Bonds1

About (3aR,7aS)-2-quinazolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aR,7aS)-2-quinazolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 61142833) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is (3aR,7aS)-2-quinazolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-quinazolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID61142833
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name(3aR,7aS)-2-quinazolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(c3ncnc4ccccc34)C[C@@H]2C1
InChIInChI=1S/C16H20N4/c17-13-6-5-11-8-20(9-12(11)7-13)16-14-3-1-2-4-15(14)18-10-19-16/h1-4,10-13H,5-9,17H2/t11-,12+,13?/m1/s1
InChIKeyHQHMASCNQBUWMT-OJRHAOMCSA-N
XLogP2.19
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-2-quinazolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine with MolForge

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Related Compounds

(3aR,7aS)-2-(2,1-benzothiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 66356150
2-methyl-1-quinazolin-4-ylpiperidin-4-amine
CID 66801029
(3aR,7aS)-2-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 63276797
4-(3-chloropiperidin-1-yl)quinazoline
CID 55184238
(3aR,7aS)-2-thieno[3,2-c]pyridin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43599525
4-(azepan-1-yl)quinazoline
CID 5207391
4-(3-chloro-4-methylpiperidin-1-yl)quinazoline
CID 102960852
(3S,4R)-4-(1-methylimidazol-4-yl)-1-quinazolin-4-ylpyrrolidin-3-amine
CID 167942235
(3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43599513
(3S)-1-quinazolin-4-ylpiperidine-3-carboxamide
CID 94184844
4-[3-(2-chloroethyl)pyrrolidin-1-yl]quinazoline
CID 114800924
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinazoline
CID 49227812

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-quinazolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-quinazolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 61142833) is (3aR,7aS)-2-quinazolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-quinazolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-quinazolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is NC1CC[C@@H]2CN(c3ncnc4ccccc34)C[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-2-quinazolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is HQHMASCNQBUWMT-OJRHAOMCSA-N. The full InChI is InChI=1S/C16H20N4/c17-13-6-5-11-8-20(9-12(11)7-13)16-14-3-1-2-4-15(14)18-10-19-16/h1-4,10-13H,5-9,17H2/t11-,12+,13?/m1/s1.
What are the key properties of (3aR,7aS)-2-quinazolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-quinazolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 268.36 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-quinazolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 61142833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).