1-methyl-5-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrimidine-2,4-dione

C20H22N4O3 — CID 125174710

IUPAC1-methyl-5-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrimidine-2,4-dione
SMILESCC(C)[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1cn(C)c(=O)[nH]c1=O
InChIInChI=1S/C20H22N4O3/c1-11(2)17-16-13(12-6-4-5-7-15(12)21-16)8-9-24(17)19(26)14-10-23(3)20(27)22-18(14)25/h4-7,10-11,17,21H,8-9H2,1-3H3,(H,22,25,27)/t17-/m0/s1
InChIKeyGOWXZUHVEUFOTJ-KRWDZBQOSA-N
MW366.42 g/mol
LogP1.95
Rot. Bonds2

About 1-methyl-5-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrimidine-2,4-dione

1-methyl-5-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrimidine-2,4-dione (PubChem CID 125174710) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-methyl-5-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-5-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrimidine-2,4-dione
PubChem CID125174710
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-methyl-5-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrimidine-2,4-dione
SMILESCC(C)[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1cn(C)c(=O)[nH]c1=O
InChIInChI=1S/C20H22N4O3/c1-11(2)17-16-13(12-6-4-5-7-15(12)21-16)8-9-24(17)19(26)14-10-23(3)20(27)22-18(14)25/h4-7,10-11,17,21H,8-9H2,1-3H3,(H,22,25,27)/t17-/m0/s1
InChIKeyGOWXZUHVEUFOTJ-KRWDZBQOSA-N
XLogP1.95
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
[6-(dimethylamino)-3-pyridinyl]-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 125169655
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
tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 85409758
2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 83756423
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
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11394043
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
(2-methylpyrazol-3-yl)-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 94825109
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid
CID 90810083
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrimidine-2,4-dione?
The IUPAC name of 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) is 1-methyl-5-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-5-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-5-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrimidine-2,4-dione is CC(C)[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1cn(C)c(=O)[nH]c1=O.
What is the InChIKey of 1-methyl-5-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrimidine-2,4-dione?
The InChIKey is GOWXZUHVEUFOTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-11(2)17-16-13(12-6-4-5-7-15(12)21-16)8-9-24(17)19(26)14-10-23(3)20(27)22-18(14)25/h4-7,10-11,17,21H,8-9H2,1-3H3,(H,22,25,27)/t17-/m0/s1.
What are the key properties of 1-methyl-5-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrimidine-2,4-dione?
1-methyl-5-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrimidine-2,4-dione has a molecular weight of 366.42 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrimidine-2,4-dione is sourced from PubChem (CID 125174710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).