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

C27H24N6O3 — CID 71656932

IUPAC(3R)-N-methyl-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)CN1C(=O)c1occc1CNc1ccc2nccnc2c1
InChIInChI=1S/C27H24N6O3/c1-28-26(34)24-13-19-18-4-2-3-5-20(18)32-23(19)15-33(24)27(35)25-16(8-11-36-25)14-31-17-6-7-21-22(12-17)30-10-9-29-21/h2-12,24,31-32H,13-15H2,1H3,(H,28,34)/t24-/m1/s1
InChIKeyWHELPQVBBOUXAO-XMMPIXPASA-N
MW480.53 g/mol
LogP3.63
Rot. Bonds5

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

(3R)-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 71656932) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is (3R)-N-methyl-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-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
PubChem CID71656932
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name(3R)-N-methyl-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)CN1C(=O)c1occc1CNc1ccc2nccnc2c1
InChIInChI=1S/C27H24N6O3/c1-28-26(34)24-13-19-18-4-2-3-5-20(18)32-23(19)15-33(24)27(35)25-16(8-11-36-25)14-31-17-6-7-21-22(12-17)30-10-9-29-21/h2-12,24,31-32H,13-15H2,1H3,(H,28,34)/t24-/m1/s1
InChIKeyWHELPQVBBOUXAO-XMMPIXPASA-N
XLogP3.63
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.63
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-methyl-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-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 71656932) is (3R)-N-methyl-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-methyl-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-methyl-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)CN1C(=O)c1occc1CNc1ccc2nccnc2c1.
What is the InChIKey of (3R)-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The InChIKey is WHELPQVBBOUXAO-XMMPIXPASA-N. The full InChI is InChI=1S/C27H24N6O3/c1-28-26(34)24-13-19-18-4-2-3-5-20(18)32-23(19)15-33(24)27(35)25-16(8-11-36-25)14-31-17-6-7-21-22(12-17)30-10-9-29-21/h2-12,24,31-32H,13-15H2,1H3,(H,28,34)/t24-/m1/s1.
What are the key properties of (3R)-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
(3R)-N-methyl-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 480.53 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-methyl-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 71656932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).