[6-(dimethylamino)-3-pyridinyl]-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C22H26N4O — CID 125169655

IUPAC[6-(dimethylamino)-3-pyridinyl]-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCC(C)[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc(N(C)C)nc1
InChIInChI=1S/C22H26N4O/c1-14(2)21-20-17(16-7-5-6-8-18(16)24-20)11-12-26(21)22(27)15-9-10-19(23-13-15)25(3)4/h5-10,13-14,21,24H,11-12H2,1-4H3/t21-/m0/s1
InChIKeyYSRXDSZIOBGAEO-NRFANRHFSA-N
MW362.48 g/mol
LogP4.02
Rot. Bonds3

About [6-(dimethylamino)-3-pyridinyl]-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

[6-(dimethylamino)-3-pyridinyl]-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 125169655) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is [6-(dimethylamino)-3-pyridinyl]-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name[6-(dimethylamino)-3-pyridinyl]-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID125169655
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name[6-(dimethylamino)-3-pyridinyl]-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCC(C)[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc(N(C)C)nc1
InChIInChI=1S/C22H26N4O/c1-14(2)21-20-17(16-7-5-6-8-18(16)24-20)11-12-26(21)22(27)15-9-10-19(23-13-15)25(3)4/h5-10,13-14,21,24H,11-12H2,1-4H3/t21-/m0/s1
InChIKeyYSRXDSZIOBGAEO-NRFANRHFSA-N
XLogP4.02
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482
1-methyl-5-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrimidine-2,4-dione
CID 125174710
3-(1-methylpyrazol-4-yl)-1-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 74248520
[4-(dimethylamino)phenyl]-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 25217359
3-tert-butyl-1-methyl-1-[[4-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]urea
CID 142611094
1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[6-(dimethylamino)-3-pyridinyl]prop-2-en-1-one
CID 90930233
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
CID 124569378
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 85409758
2-(1-ethylpyrazol-4-yl)sulfonyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 131935677
N-acetyl-N-ethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 118884588

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-3-pyridinyl]-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of [6-(dimethylamino)-3-pyridinyl]-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 125169655) is [6-(dimethylamino)-3-pyridinyl]-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for [6-(dimethylamino)-3-pyridinyl]-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for [6-(dimethylamino)-3-pyridinyl]-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is CC(C)[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc(N(C)C)nc1.
What is the InChIKey of [6-(dimethylamino)-3-pyridinyl]-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is YSRXDSZIOBGAEO-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N4O/c1-14(2)21-20-17(16-7-5-6-8-18(16)24-20)11-12-26(21)22(27)15-9-10-19(23-13-15)25(3)4/h5-10,13-14,21,24H,11-12H2,1-4H3/t21-/m0/s1.
What are the key properties of [6-(dimethylamino)-3-pyridinyl]-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
[6-(dimethylamino)-3-pyridinyl]-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 362.48 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-3-pyridinyl]-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 125169655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).