(1S,3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

C29H30N4O4 — CID 172676721

IUPAC(1S,3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
SMILESCOc1ccc(CN2[C@@H](C(=O)NCc3ccc(C(=O)NO)cc3)Cc3c([nH]c4ccccc34)[C@@H]2C)cc1
InChIInChI=1S/C29H30N4O4/c1-18-27-24(23-5-3-4-6-25(23)31-27)15-26(33(18)17-20-9-13-22(37-2)14-10-20)29(35)30-16-19-7-11-21(12-8-19)28(34)32-36/h3-14,18,26,31,36H,15-17H2,1-2H3,(H,30,35)(H,32,34)/t18-,26+/m0/s1
InChIKeyQVOLRHFIVLLKJX-HFJWLAOPSA-N
MW498.58 g/mol
LogP4.10
Rot. Bonds7

About (1S,3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

(1S,3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 172676721) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is (1S,3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name(1S,3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
PubChem CID172676721
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name(1S,3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
SMILESCOc1ccc(CN2[C@@H](C(=O)NCc3ccc(C(=O)NO)cc3)Cc3c([nH]c4ccccc34)[C@@H]2C)cc1
InChIInChI=1S/C29H30N4O4/c1-18-27-24(23-5-3-4-6-25(23)31-27)15-26(33(18)17-20-9-13-22(37-2)14-10-20)29(35)30-16-19-7-11-21(12-8-19)28(34)32-36/h3-14,18,26,31,36H,15-17H2,1-2H3,(H,30,35)(H,32,34)/t18-,26+/m0/s1
InChIKeyQVOLRHFIVLLKJX-HFJWLAOPSA-N
XLogP4.10
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate
CID 10299655
4-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 95374341
methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 118884654
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
N-[(3-methoxyphenyl)methyl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 4965050
N-hydroxy-4-[[(3R,5S)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]benzamide
CID 118367551
methyl 1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3569025
2-(9H-carbazol-2-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 163300249
N-[2-(4-methoxyphenyl)ethyl]-4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
CID 73256401
2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3555349
N-[(4-chlorophenyl)methyl]-2-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
CID 95374281
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of (1S,3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 172676721) is (1S,3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for (1S,3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for (1S,3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is COc1ccc(CN2[C@@H](C(=O)NCc3ccc(C(=O)NO)cc3)Cc3c([nH]c4ccccc34)[C@@H]2C)cc1.
What is the InChIKey of (1S,3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The InChIKey is QVOLRHFIVLLKJX-HFJWLAOPSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-18-27-24(23-5-3-4-6-25(23)31-27)15-26(33(18)17-20-9-13-22(37-2)14-10-20)29(35)30-16-19-7-11-21(12-8-19)28(34)32-36/h3-14,18,26,31,36H,15-17H2,1-2H3,(H,30,35)(H,32,34)/t18-,26+/m0/s1.
What are the key properties of (1S,3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
(1S,3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 4.10, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 172676721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).