8-(3-amino-4-methoxyphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(oxan-3-ylmethyl)quinoxalin-6-amine

C48H48N8O2 — CID 159167577

IUPAC8-(3-amino-4-methoxyphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(oxan-3-ylmethyl)quinoxalin-6-amine
SMILESCOc1ccc(-c2cc(N[C@@H]3CCCc4ccccc43)cc3nccnc23)cc1N.Cn1ccc2ccc(-c3cc(NCC4CCCOC4)cc4nccnc34)cc21
InChIInChI=1S/C25H24N4O.C23H24N4O/c1-30-24-10-9-17(13-21(24)26)20-14-18(15-23-25(20)28-12-11-27-23)29-22-8-4-6-16-5-2-3-7-19(16)22;1-27-9-6-17-4-5-18(11-22(17)27)20-12-19(13-21-23(20)25-8-7-24-21)26-14-16-3-2-10-28-15-16/h2-3,5,7,9-15,22,29H,4,6,8,26H2,1H3;4-9,11-13,16,26H,2-3,10,14-15H2,1H3/t22-;/m1./s1
InChIKeyKLGQBYQCBKLRCP-VZYDHVRKSA-N
MW768.97 g/mol
LogP10.00
Rot. Bonds8

About 8-(3-amino-4-methoxyphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(oxan-3-ylmethyl)quinoxalin-6-amine

8-(3-amino-4-methoxyphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(oxan-3-ylmethyl)quinoxalin-6-amine (PubChem CID 159167577) has the molecular formula C48H48N8O2 and a molecular weight of 768.97 g/mol. Its IUPAC name is 8-(3-amino-4-methoxyphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(oxan-3-ylmethyl)quinoxalin-6-amine.

Molecular Properties

Compound Name8-(3-amino-4-methoxyphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(oxan-3-ylmethyl)quinoxalin-6-amine
PubChem CID159167577
Molecular FormulaC48H48N8O2
Molecular Weight768.97 g/mol
Exact Mass768.39
IUPAC Name8-(3-amino-4-methoxyphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(oxan-3-ylmethyl)quinoxalin-6-amine
SMILESCOc1ccc(-c2cc(N[C@@H]3CCCc4ccccc43)cc3nccnc23)cc1N.Cn1ccc2ccc(-c3cc(NCC4CCCOC4)cc4nccnc34)cc21
InChIInChI=1S/C25H24N4O.C23H24N4O/c1-30-24-10-9-17(13-21(24)26)20-14-18(15-23-25(20)28-12-11-27-23)29-22-8-4-6-16-5-2-3-7-19(16)22;1-27-9-6-17-4-5-18(11-22(17)27)20-12-19(13-21-23(20)25-8-7-24-21)26-14-16-3-2-10-28-15-16/h2-3,5,7,9-15,22,29H,4,6,8,26H2,1H3;4-9,11-13,16,26H,2-3,10,14-15H2,1H3/t22-;/m1./s1
InChIKeyKLGQBYQCBKLRCP-VZYDHVRKSA-N
XLogP10.00
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.97
LogP ≤ 510.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-amino-4-methoxyphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(oxan-3-ylmethyl)quinoxalin-6-amine?
The IUPAC name of 8-(3-amino-4-methoxyphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(oxan-3-ylmethyl)quinoxalin-6-amine (CID 159167577) is 8-(3-amino-4-methoxyphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(oxan-3-ylmethyl)quinoxalin-6-amine.
What is the SMILES notation for 8-(3-amino-4-methoxyphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(oxan-3-ylmethyl)quinoxalin-6-amine?
The canonical SMILES for 8-(3-amino-4-methoxyphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(oxan-3-ylmethyl)quinoxalin-6-amine is COc1ccc(-c2cc(N[C@@H]3CCCc4ccccc43)cc3nccnc23)cc1N.Cn1ccc2ccc(-c3cc(NCC4CCCOC4)cc4nccnc34)cc21.
What is the InChIKey of 8-(3-amino-4-methoxyphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(oxan-3-ylmethyl)quinoxalin-6-amine?
The InChIKey is KLGQBYQCBKLRCP-VZYDHVRKSA-N. The full InChI is InChI=1S/C25H24N4O.C23H24N4O/c1-30-24-10-9-17(13-21(24)26)20-14-18(15-23-25(20)28-12-11-27-23)29-22-8-4-6-16-5-2-3-7-19(16)22;1-27-9-6-17-4-5-18(11-22(17)27)20-12-19(13-21-23(20)25-8-7-24-21)26-14-16-3-2-10-28-15-16/h2-3,5,7,9-15,22,29H,4,6,8,26H2,1H3;4-9,11-13,16,26H,2-3,10,14-15H2,1H3/t22-;/m1./s1.
What are the key properties of 8-(3-amino-4-methoxyphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(oxan-3-ylmethyl)quinoxalin-6-amine?
8-(3-amino-4-methoxyphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(oxan-3-ylmethyl)quinoxalin-6-amine has a molecular weight of 768.97 g/mol, XLogP of 10.00, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-amino-4-methoxyphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(oxan-3-ylmethyl)quinoxalin-6-amine is sourced from PubChem (CID 159167577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).