(3R)-N,1,1-trimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxamide

C29H28N6O3 — CID 71656257

IUPAC(3R)-N,1,1-trimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2c([nH]c3ccccc23)C(C)(C)N1C(=O)c1occc1CNc1ccc2nccnc2c1
InChIInChI=1S/C29H28N6O3/c1-29(2)26-20(19-6-4-5-7-21(19)34-26)15-24(27(36)30-3)35(29)28(37)25-17(10-13-38-25)16-33-18-8-9-22-23(14-18)32-12-11-31-22/h4-14,24,33-34H,15-16H2,1-3H3,(H,30,36)/t24-/m1/s1
InChIKeyAGZJGXZYAJFDSF-XMMPIXPASA-N
MW508.58 g/mol
LogP4.36
Rot. Bonds5

About (3R)-N,1,1-trimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxamide

(3R)-N,1,1-trimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 71656257) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is (3R)-N,1,1-trimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name(3R)-N,1,1-trimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID71656257
Molecular FormulaC29H28N6O3
Molecular Weight508.58 g/mol
Exact Mass508.22
IUPAC Name(3R)-N,1,1-trimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2c([nH]c3ccccc23)C(C)(C)N1C(=O)c1occc1CNc1ccc2nccnc2c1
InChIInChI=1S/C29H28N6O3/c1-29(2)26-20(19-6-4-5-7-21(19)34-26)15-24(27(36)30-3)35(29)28(37)25-17(10-13-38-25)16-33-18-8-9-22-23(14-18)32-12-11-31-22/h4-14,24,33-34H,15-16H2,1-3H3,(H,30,36)/t24-/m1/s1
InChIKeyAGZJGXZYAJFDSF-XMMPIXPASA-N
XLogP4.36
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-N,1,1-trimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N,1,1-trimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of (3R)-N,1,1-trimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxamide (CID 71656257) is (3R)-N,1,1-trimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for (3R)-N,1,1-trimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for (3R)-N,1,1-trimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxamide is CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)C(C)(C)N1C(=O)c1occc1CNc1ccc2nccnc2c1.
What is the InChIKey of (3R)-N,1,1-trimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is AGZJGXZYAJFDSF-XMMPIXPASA-N. The full InChI is InChI=1S/C29H28N6O3/c1-29(2)26-20(19-6-4-5-7-21(19)34-26)15-24(27(36)30-3)35(29)28(37)25-17(10-13-38-25)16-33-18-8-9-22-23(14-18)32-12-11-31-22/h4-14,24,33-34H,15-16H2,1-3H3,(H,30,36)/t24-/m1/s1.
What are the key properties of (3R)-N,1,1-trimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxamide?
(3R)-N,1,1-trimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 508.58 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,1,1-trimethyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 71656257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).