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

C28H26N6O3 — CID 71656256

IUPAC(3R)-N,1-dimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2c([nH]c3ccccc23)C(C)N1C(=O)c1occc1CNc1ccc2nccnc2c1
InChIInChI=1S/C28H26N6O3/c1-16-25-20(19-5-3-4-6-21(19)33-25)14-24(27(35)29-2)34(16)28(36)26-17(9-12-37-26)15-32-18-7-8-22-23(13-18)31-11-10-30-22/h3-13,16,24,32-33H,14-15H2,1-2H3,(H,29,35)/t16?,24-/m1/s1
InChIKeyZWPKYNREJCOEPV-OODIQHKMSA-N
MW494.56 g/mol
LogP4.19
Rot. Bonds5

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

(3R)-N,1-dimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 71656256) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is (3R)-N,1-dimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name(3R)-N,1-dimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
PubChem CID71656256
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name(3R)-N,1-dimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2c([nH]c3ccccc23)C(C)N1C(=O)c1occc1CNc1ccc2nccnc2c1
InChIInChI=1S/C28H26N6O3/c1-16-25-20(19-5-3-4-6-21(19)33-25)14-24(27(35)29-2)34(16)28(36)26-17(9-12-37-26)15-32-18-7-8-22-23(13-18)31-11-10-30-22/h3-13,16,24,32-33H,14-15H2,1-2H3,(H,29,35)/t16?,24-/m1/s1
InChIKeyZWPKYNREJCOEPV-OODIQHKMSA-N
XLogP4.19
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.19
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)-N,1-dimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of (3R)-N,1-dimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 71656256) is (3R)-N,1-dimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for (3R)-N,1-dimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for (3R)-N,1-dimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)C(C)N1C(=O)c1occc1CNc1ccc2nccnc2c1.
What is the InChIKey of (3R)-N,1-dimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The InChIKey is ZWPKYNREJCOEPV-OODIQHKMSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-16-25-20(19-5-3-4-6-21(19)33-25)14-24(27(35)29-2)34(16)28(36)26-17(9-12-37-26)15-32-18-7-8-22-23(13-18)31-11-10-30-22/h3-13,16,24,32-33H,14-15H2,1-2H3,(H,29,35)/t16?,24-/m1/s1.
What are the key properties of (3R)-N,1-dimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
(3R)-N,1-dimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide has a molecular weight of 494.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,1-dimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 71656256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).