tert-butyl 3-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoylamino]piperidine-1-carboxylate

C26H38N4O3 — CID 59161635

IUPACtert-butyl 3-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoylamino]piperidine-1-carboxylate
SMILESCc1ccc2c(c1)c1c(n2CCC(=O)NC2CCCN(C(=O)OC(C)(C)C)C2)CCN(C)C1
InChIInChI=1S/C26H38N4O3/c1-18-8-9-22-20(15-18)21-17-28(5)13-10-23(21)30(22)14-11-24(31)27-19-7-6-12-29(16-19)25(32)33-26(2,3)4/h8-9,15,19H,6-7,10-14,16-17H2,1-5H3,(H,27,31)
InChIKeyVNKQFASDZWTAPT-UHFFFAOYSA-N
MW454.62 g/mol
LogP3.84
Rot. Bonds4

About tert-butyl 3-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoylamino]piperidine-1-carboxylate

tert-butyl 3-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoylamino]piperidine-1-carboxylate (PubChem CID 59161635) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is tert-butyl 3-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoylamino]piperidine-1-carboxylate
PubChem CID59161635
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC Nametert-butyl 3-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoylamino]piperidine-1-carboxylate
SMILESCc1ccc2c(c1)c1c(n2CCC(=O)NC2CCCN(C(=O)OC(C)(C)C)C2)CCN(C)C1
InChIInChI=1S/C26H38N4O3/c1-18-8-9-22-20(15-18)21-17-28(5)13-10-23(21)30(22)14-11-24(31)27-19-7-6-12-29(16-19)25(32)33-26(2,3)4/h8-9,15,19H,6-7,10-14,16-17H2,1-5H3,(H,27,31)
InChIKeyVNKQFASDZWTAPT-UHFFFAOYSA-N
XLogP3.84
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 tert-butyl 3-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoylamino]piperidine-1-carboxylate (CID 59161635) is tert-butyl 3-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoylamino]piperidine-1-carboxylate is Cc1ccc2c(c1)c1c(n2CCC(=O)NC2CCCN(C(=O)OC(C)(C)C)C2)CCN(C)C1.
What is the InChIKey of tert-butyl 3-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoylamino]piperidine-1-carboxylate?
The InChIKey is VNKQFASDZWTAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-18-8-9-22-20(15-18)21-17-28(5)13-10-23(21)30(22)14-11-24(31)27-19-7-6-12-29(16-19)25(32)33-26(2,3)4/h8-9,15,19H,6-7,10-14,16-17H2,1-5H3,(H,27,31).
What are the key properties of tert-butyl 3-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoylamino]piperidine-1-carboxylate?
tert-butyl 3-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoylamino]piperidine-1-carboxylate has a molecular weight of 454.62 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 59161635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).