(3R,6S)-N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6-[(3-methoxyquinoxalin-5-yl)oxymethyl]oxan-3-amine

C26H29N3O5 — CID 69469126

IUPAC(3R,6S)-N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6-[(3-methoxyquinoxalin-5-yl)oxymethyl]oxan-3-amine
SMILESCOc1cnc2cccc(OC[C@@H]3CC[C@@H](NC(C4=CC=CCC4)C4=COC=CO4)CO3)c2n1
InChIInChI=1S/C26H29N3O5/c1-30-24-14-27-21-8-5-9-22(26(21)29-24)34-16-20-11-10-19(15-33-20)28-25(18-6-3-2-4-7-18)23-17-31-12-13-32-23/h2-3,5-6,8-9,12-14,17,19-20,25,28H,4,7,10-11,15-16H2,1H3/t19-,20+,25?/m1/s1
InChIKeyKOPFEDKADLWBEW-DRNDDYJUSA-N
MW463.53 g/mol
LogP4.16
Rot. Bonds8

About (3R,6S)-N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6-[(3-methoxyquinoxalin-5-yl)oxymethyl]oxan-3-amine

(3R,6S)-N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6-[(3-methoxyquinoxalin-5-yl)oxymethyl]oxan-3-amine (PubChem CID 69469126) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is (3R,6S)-N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6-[(3-methoxyquinoxalin-5-yl)oxymethyl]oxan-3-amine.

Molecular Properties

Compound Name(3R,6S)-N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6-[(3-methoxyquinoxalin-5-yl)oxymethyl]oxan-3-amine
PubChem CID69469126
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name(3R,6S)-N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6-[(3-methoxyquinoxalin-5-yl)oxymethyl]oxan-3-amine
SMILESCOc1cnc2cccc(OC[C@@H]3CC[C@@H](NC(C4=CC=CCC4)C4=COC=CO4)CO3)c2n1
InChIInChI=1S/C26H29N3O5/c1-30-24-14-27-21-8-5-9-22(26(21)29-24)34-16-20-11-10-19(15-33-20)28-25(18-6-3-2-4-7-18)23-17-31-12-13-32-23/h2-3,5-6,8-9,12-14,17,19-20,25,28H,4,7,10-11,15-16H2,1H3/t19-,20+,25?/m1/s1
InChIKeyKOPFEDKADLWBEW-DRNDDYJUSA-N
XLogP4.16
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,6S)-N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6-[(3-methoxyquinoxalin-5-yl)oxymethyl]oxan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6-[(3-methoxyquinoxalin-5-yl)oxymethyl]oxan-3-amine?
The IUPAC name of (3R,6S)-N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6-[(3-methoxyquinoxalin-5-yl)oxymethyl]oxan-3-amine (CID 69469126) is (3R,6S)-N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6-[(3-methoxyquinoxalin-5-yl)oxymethyl]oxan-3-amine.
What is the SMILES notation for (3R,6S)-N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6-[(3-methoxyquinoxalin-5-yl)oxymethyl]oxan-3-amine?
The canonical SMILES for (3R,6S)-N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6-[(3-methoxyquinoxalin-5-yl)oxymethyl]oxan-3-amine is COc1cnc2cccc(OC[C@@H]3CC[C@@H](NC(C4=CC=CCC4)C4=COC=CO4)CO3)c2n1.
What is the InChIKey of (3R,6S)-N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6-[(3-methoxyquinoxalin-5-yl)oxymethyl]oxan-3-amine?
The InChIKey is KOPFEDKADLWBEW-DRNDDYJUSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-30-24-14-27-21-8-5-9-22(26(21)29-24)34-16-20-11-10-19(15-33-20)28-25(18-6-3-2-4-7-18)23-17-31-12-13-32-23/h2-3,5-6,8-9,12-14,17,19-20,25,28H,4,7,10-11,15-16H2,1H3/t19-,20+,25?/m1/s1.
What are the key properties of (3R,6S)-N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6-[(3-methoxyquinoxalin-5-yl)oxymethyl]oxan-3-amine?
(3R,6S)-N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6-[(3-methoxyquinoxalin-5-yl)oxymethyl]oxan-3-amine has a molecular weight of 463.53 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6-[(3-methoxyquinoxalin-5-yl)oxymethyl]oxan-3-amine is sourced from PubChem (CID 69469126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).