(3R)-2-[2-[(quinoxalin-6-ylamino)methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C26H21N5O4 — CID 71657546

IUPAC(3R)-2-[2-[(quinoxalin-6-ylamino)methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)c1ccoc1CNc1ccc2nccnc2c1
InChIInChI=1S/C26H21N5O4/c32-25(31-14-22-18(12-23(31)26(33)34)16-3-1-2-4-19(16)30-22)17-7-10-35-24(17)13-29-15-5-6-20-21(11-15)28-9-8-27-20/h1-11,23,29-30H,12-14H2,(H,33,34)/t23-/m1/s1
InChIKeyYFJLNNSXYHQIBU-HSZRJFAPSA-N
MW467.49 g/mol
LogP3.97
Rot. Bonds5

About (3R)-2-[2-[(quinoxalin-6-ylamino)methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

(3R)-2-[2-[(quinoxalin-6-ylamino)methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 71657546) has the molecular formula C26H21N5O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is (3R)-2-[2-[(quinoxalin-6-ylamino)methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[2-[(quinoxalin-6-ylamino)methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID71657546
Molecular FormulaC26H21N5O4
Molecular Weight467.49 g/mol
Exact Mass467.16
IUPAC Name(3R)-2-[2-[(quinoxalin-6-ylamino)methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)c1ccoc1CNc1ccc2nccnc2c1
InChIInChI=1S/C26H21N5O4/c32-25(31-14-22-18(12-23(31)26(33)34)16-3-1-2-4-19(16)30-22)17-7-10-35-24(17)13-29-15-5-6-20-21(11-15)28-9-8-27-20/h1-11,23,29-30H,12-14H2,(H,33,34)/t23-/m1/s1
InChIKeyYFJLNNSXYHQIBU-HSZRJFAPSA-N
XLogP3.97
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-[(quinoxalin-6-ylamino)methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (3R)-2-[2-[(quinoxalin-6-ylamino)methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 71657546) is (3R)-2-[2-[(quinoxalin-6-ylamino)methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[2-[(quinoxalin-6-ylamino)methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (3R)-2-[2-[(quinoxalin-6-ylamino)methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is O=C(O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)c1ccoc1CNc1ccc2nccnc2c1.
What is the InChIKey of (3R)-2-[2-[(quinoxalin-6-ylamino)methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is YFJLNNSXYHQIBU-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H21N5O4/c32-25(31-14-22-18(12-23(31)26(33)34)16-3-1-2-4-19(16)30-22)17-7-10-35-24(17)13-29-15-5-6-20-21(11-15)28-9-8-27-20/h1-11,23,29-30H,12-14H2,(H,33,34)/t23-/m1/s1.
What are the key properties of (3R)-2-[2-[(quinoxalin-6-ylamino)methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(3R)-2-[2-[(quinoxalin-6-ylamino)methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 467.49 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-[(quinoxalin-6-ylamino)methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 71657546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).