6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-N-[4-[[[(3S)-morpholin-3-yl]methylamino]methyl]phenyl]pyridin-3-amine

C26H30N4O4 — CID 151812531

IUPAC6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-N-[4-[[[(3S)-morpholin-3-yl]methylamino]methyl]phenyl]pyridin-3-amine
SMILESCOc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CNC[C@H]2COCCN2)cc1
InChIInChI=1S/C26H30N4O4/c1-31-26-23(10-9-22(30-26)21-3-2-4-24-25(21)34-14-13-33-24)29-19-7-5-18(6-8-19)15-27-16-20-17-32-12-11-28-20/h2-10,20,27-29H,11-17H2,1H3/t20-/m0/s1
InChIKeySAXMPXIHRQNUBJ-FQEVSTJZSA-N
MW462.55 g/mol
LogP3.35
Rot. Bonds8

About 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-N-[4-[[[(3S)-morpholin-3-yl]methylamino]methyl]phenyl]pyridin-3-amine

6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-N-[4-[[[(3S)-morpholin-3-yl]methylamino]methyl]phenyl]pyridin-3-amine (PubChem CID 151812531) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-N-[4-[[[(3S)-morpholin-3-yl]methylamino]methyl]phenyl]pyridin-3-amine.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-N-[4-[[[(3S)-morpholin-3-yl]methylamino]methyl]phenyl]pyridin-3-amine
PubChem CID151812531
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-N-[4-[[[(3S)-morpholin-3-yl]methylamino]methyl]phenyl]pyridin-3-amine
SMILESCOc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CNC[C@H]2COCCN2)cc1
InChIInChI=1S/C26H30N4O4/c1-31-26-23(10-9-22(30-26)21-3-2-4-24-25(21)34-14-13-33-24)29-19-7-5-18(6-8-19)15-27-16-20-17-32-12-11-28-20/h2-10,20,27-29H,11-17H2,1H3/t20-/m0/s1
InChIKeySAXMPXIHRQNUBJ-FQEVSTJZSA-N
XLogP3.35
TPSA85.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-N-[4-[[[(3S)-morpholin-3-yl]methylamino]methyl]phenyl]pyridin-3-amine?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-N-[4-[[[(3S)-morpholin-3-yl]methylamino]methyl]phenyl]pyridin-3-amine (CID 151812531) is 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-N-[4-[[[(3S)-morpholin-3-yl]methylamino]methyl]phenyl]pyridin-3-amine.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-N-[4-[[[(3S)-morpholin-3-yl]methylamino]methyl]phenyl]pyridin-3-amine?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-N-[4-[[[(3S)-morpholin-3-yl]methylamino]methyl]phenyl]pyridin-3-amine is COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CNC[C@H]2COCCN2)cc1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-N-[4-[[[(3S)-morpholin-3-yl]methylamino]methyl]phenyl]pyridin-3-amine?
The InChIKey is SAXMPXIHRQNUBJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-31-26-23(10-9-22(30-26)21-3-2-4-24-25(21)34-14-13-33-24)29-19-7-5-18(6-8-19)15-27-16-20-17-32-12-11-28-20/h2-10,20,27-29H,11-17H2,1H3/t20-/m0/s1.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-N-[4-[[[(3S)-morpholin-3-yl]methylamino]methyl]phenyl]pyridin-3-amine?
6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-N-[4-[[[(3S)-morpholin-3-yl]methylamino]methyl]phenyl]pyridin-3-amine has a molecular weight of 462.55 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-N-[4-[[[(3S)-morpholin-3-yl]methylamino]methyl]phenyl]pyridin-3-amine is sourced from PubChem (CID 151812531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).