(3R)-N-methyl-2-[4-[(quinoxalin-6-ylamino)methyl]-1,3-thiazole-5-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

C26H23N7O2S — CID 71657663

IUPAC(3R)-N-methyl-2-[4-[(quinoxalin-6-ylamino)methyl]-1,3-thiazole-5-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)c1scnc1CNc1ccc2nccnc2c1
InChIInChI=1S/C26H23N7O2S/c1-27-25(34)23-11-17-16-4-2-3-5-18(16)32-22(17)13-33(23)26(35)24-21(31-14-36-24)12-30-15-6-7-19-20(10-15)29-9-8-28-19/h2-10,14,23,30,32H,11-13H2,1H3,(H,27,34)/t23-/m1/s1
InChIKeyLRQBSSCDFJXMHB-HSZRJFAPSA-N
MW497.58 g/mol
LogP3.49
Rot. Bonds5

About (3R)-N-methyl-2-[4-[(quinoxalin-6-ylamino)methyl]-1,3-thiazole-5-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

(3R)-N-methyl-2-[4-[(quinoxalin-6-ylamino)methyl]-1,3-thiazole-5-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 71657663) has the molecular formula C26H23N7O2S and a molecular weight of 497.58 g/mol. Its IUPAC name is (3R)-N-methyl-2-[4-[(quinoxalin-6-ylamino)methyl]-1,3-thiazole-5-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-methyl-2-[4-[(quinoxalin-6-ylamino)methyl]-1,3-thiazole-5-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
PubChem CID71657663
Molecular FormulaC26H23N7O2S
Molecular Weight497.58 g/mol
Exact Mass497.16
IUPAC Name(3R)-N-methyl-2-[4-[(quinoxalin-6-ylamino)methyl]-1,3-thiazole-5-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)c1scnc1CNc1ccc2nccnc2c1
InChIInChI=1S/C26H23N7O2S/c1-27-25(34)23-11-17-16-4-2-3-5-18(16)32-22(17)13-33(23)26(35)24-21(31-14-36-24)12-30-15-6-7-19-20(10-15)29-9-8-28-19/h2-10,14,23,30,32H,11-13H2,1H3,(H,27,34)/t23-/m1/s1
InChIKeyLRQBSSCDFJXMHB-HSZRJFAPSA-N
XLogP3.49
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methyl-2-[4-[(quinoxalin-6-ylamino)methyl]-1,3-thiazole-5-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of (3R)-N-methyl-2-[4-[(quinoxalin-6-ylamino)methyl]-1,3-thiazole-5-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 71657663) is (3R)-N-methyl-2-[4-[(quinoxalin-6-ylamino)methyl]-1,3-thiazole-5-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for (3R)-N-methyl-2-[4-[(quinoxalin-6-ylamino)methyl]-1,3-thiazole-5-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for (3R)-N-methyl-2-[4-[(quinoxalin-6-ylamino)methyl]-1,3-thiazole-5-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)c1scnc1CNc1ccc2nccnc2c1.
What is the InChIKey of (3R)-N-methyl-2-[4-[(quinoxalin-6-ylamino)methyl]-1,3-thiazole-5-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The InChIKey is LRQBSSCDFJXMHB-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H23N7O2S/c1-27-25(34)23-11-17-16-4-2-3-5-18(16)32-22(17)13-33(23)26(35)24-21(31-14-36-24)12-30-15-6-7-19-20(10-15)29-9-8-28-19/h2-10,14,23,30,32H,11-13H2,1H3,(H,27,34)/t23-/m1/s1.
What are the key properties of (3R)-N-methyl-2-[4-[(quinoxalin-6-ylamino)methyl]-1,3-thiazole-5-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
(3R)-N-methyl-2-[4-[(quinoxalin-6-ylamino)methyl]-1,3-thiazole-5-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide has a molecular weight of 497.58 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-methyl-2-[4-[(quinoxalin-6-ylamino)methyl]-1,3-thiazole-5-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 71657663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).