1-(4-aminopiperidin-1-yl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one;tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoic acid

C63H88N10O6 — CID 159321200

IUPAC1-(4-aminopiperidin-1-yl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one;tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoic acid
SMILESCc1ccc2c(c1)c1c(n2CCC(=O)N2CCC(N)CC2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CCC(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CCC(=O)O)CCN(C)C1
InChIInChI=1S/C26H38N4O3.C21H30N4O.C16H20N2O2/c1-18-6-7-22-20(16-18)21-17-28(5)12-10-23(21)30(22)15-11-24(31)29-13-8-19(9-14-29)27-25(32)33-26(2,3)4;1-15-3-4-19-17(13-15)18-14-23(2)9-7-20(18)25(19)12-8-21(26)24-10-5-16(22)6-11-24;1-11-3-4-14-12(9-11)13-10-17(2)7-5-15(13)18(14)8-6-16(19)20/h6-7,16,19H,8-15,17H2,1-5H3,(H,27,32);3-4,13,16H,5-12,14,22H2,1-2H3;3-4,9H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyLDUCEZVMKZPKRB-UHFFFAOYSA-N
MW1081.46 g/mol
LogP8.53
Rot. Bonds10

About 1-(4-aminopiperidin-1-yl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one;tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoic acid

1-(4-aminopiperidin-1-yl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one;tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoic acid (PubChem CID 159321200) has the molecular formula C63H88N10O6 and a molecular weight of 1081.46 g/mol. Its IUPAC name is 1-(4-aminopiperidin-1-yl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one;tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoic acid.

Molecular Properties

Compound Name1-(4-aminopiperidin-1-yl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one;tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoic acid
PubChem CID159321200
Molecular FormulaC63H88N10O6
Molecular Weight1081.46 g/mol
Exact Mass1080.69
IUPAC Name1-(4-aminopiperidin-1-yl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one;tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoic acid
SMILESCc1ccc2c(c1)c1c(n2CCC(=O)N2CCC(N)CC2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CCC(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CCC(=O)O)CCN(C)C1
InChIInChI=1S/C26H38N4O3.C21H30N4O.C16H20N2O2/c1-18-6-7-22-20(16-18)21-17-28(5)12-10-23(21)30(22)15-11-24(31)29-13-8-19(9-14-29)27-25(32)33-26(2,3)4;1-15-3-4-19-17(13-15)18-14-23(2)9-7-20(18)25(19)12-8-21(26)24-10-5-16(22)6-11-24;1-11-3-4-14-12(9-11)13-10-17(2)7-5-15(13)18(14)8-6-16(19)20/h6-7,16,19H,8-15,17H2,1-5H3,(H,27,32);3-4,13,16H,5-12,14,22H2,1-2H3;3-4,9H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyLDUCEZVMKZPKRB-UHFFFAOYSA-N
XLogP8.53
TPSA166.78 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.46
LogP ≤ 58.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-(4-aminopiperidin-1-yl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one;tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopiperidin-1-yl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one;tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoic acid?
The IUPAC name of 1-(4-aminopiperidin-1-yl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one;tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoic acid (CID 159321200) is 1-(4-aminopiperidin-1-yl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one;tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoic acid.
What is the SMILES notation for 1-(4-aminopiperidin-1-yl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one;tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoic acid?
The canonical SMILES for 1-(4-aminopiperidin-1-yl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one;tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoic acid is Cc1ccc2c(c1)c1c(n2CCC(=O)N2CCC(N)CC2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CCC(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CCC(=O)O)CCN(C)C1.
What is the InChIKey of 1-(4-aminopiperidin-1-yl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one;tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoic acid?
The InChIKey is LDUCEZVMKZPKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3.C21H30N4O.C16H20N2O2/c1-18-6-7-22-20(16-18)21-17-28(5)12-10-23(21)30(22)15-11-24(31)29-13-8-19(9-14-29)27-25(32)33-26(2,3)4;1-15-3-4-19-17(13-15)18-14-23(2)9-7-20(18)25(19)12-8-21(26)24-10-5-16(22)6-11-24;1-11-3-4-14-12(9-11)13-10-17(2)7-5-15(13)18(14)8-6-16(19)20/h6-7,16,19H,8-15,17H2,1-5H3,(H,27,32);3-4,13,16H,5-12,14,22H2,1-2H3;3-4,9H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 1-(4-aminopiperidin-1-yl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one;tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoic acid?
1-(4-aminopiperidin-1-yl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one;tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoic acid has a molecular weight of 1081.46 g/mol, XLogP of 8.53, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopiperidin-1-yl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one;tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoic acid is sourced from PubChem (CID 159321200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).