N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]oxyquinolin-2-amine

C31H31N3O5 — CID 10481964

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]oxyquinolin-2-amine
SMILESc1cc(O[C@H]2CCN(Cc3ccc4c(c3)OCCO4)C2)c2nc(NCc3ccc4c(c3)OCCO4)ccc2c1
InChIInChI=1S/C31H31N3O5/c1-2-23-6-9-30(32-18-21-4-7-25-28(16-21)37-14-12-35-25)33-31(23)27(3-1)39-24-10-11-34(20-24)19-22-5-8-26-29(17-22)38-15-13-36-26/h1-9,16-17,24H,10-15,18-20H2,(H,32,33)/t24-/m0/s1
InChIKeySEZSKZKVXIFHDR-DEOSSOPVSA-N
MW525.61 g/mol
LogP5.04
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]oxyquinolin-2-amine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]oxyquinolin-2-amine (PubChem CID 10481964) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]oxyquinolin-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]oxyquinolin-2-amine
PubChem CID10481964
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]oxyquinolin-2-amine
SMILESc1cc(O[C@H]2CCN(Cc3ccc4c(c3)OCCO4)C2)c2nc(NCc3ccc4c(c3)OCCO4)ccc2c1
InChIInChI=1S/C31H31N3O5/c1-2-23-6-9-30(32-18-21-4-7-25-28(16-21)37-14-12-35-25)33-31(23)27(3-1)39-24-10-11-34(20-24)19-22-5-8-26-29(17-22)38-15-13-36-26/h1-9,16-17,24H,10-15,18-20H2,(H,32,33)/t24-/m0/s1
InChIKeySEZSKZKVXIFHDR-DEOSSOPVSA-N
XLogP5.04
TPSA74.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]oxyquinolin-2-amine with MolForge

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Related Compounds

8-(1-benzylpyrrolidin-3-yl)oxyquinolin-2-amine
CID 22254574
8-[(3S)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]oxyquinolin-2-amine
CID 10023612
N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 95139694
8-[1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]oxyquinolin-2-amine
CID 22254568
[(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol
CID 98790961
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylpyrimidin-4-amine
CID 47156644
[3-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-pyridinyl]methanol
CID 75446207
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4,6-dimethylpyrimidin-2-yl)morpholine
CID 124947302
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-4-carbonitrile
CID 119103462
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-8-methoxyquinolin-2-one;hydrochloride
CID 67539009
4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-2-methylpyrimidine
CID 110114973
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-2,6-dimethylpyridine
CID 135135268

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]oxyquinolin-2-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]oxyquinolin-2-amine (CID 10481964) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]oxyquinolin-2-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]oxyquinolin-2-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]oxyquinolin-2-amine is c1cc(O[C@H]2CCN(Cc3ccc4c(c3)OCCO4)C2)c2nc(NCc3ccc4c(c3)OCCO4)ccc2c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]oxyquinolin-2-amine?
The InChIKey is SEZSKZKVXIFHDR-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-2-23-6-9-30(32-18-21-4-7-25-28(16-21)37-14-12-35-25)33-31(23)27(3-1)39-24-10-11-34(20-24)19-22-5-8-26-29(17-22)38-15-13-36-26/h1-9,16-17,24H,10-15,18-20H2,(H,32,33)/t24-/m0/s1.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]oxyquinolin-2-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]oxyquinolin-2-amine has a molecular weight of 525.61 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]oxyquinolin-2-amine is sourced from PubChem (CID 10481964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).