tert-butyl N-methyl-N-[3-[[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino]propyl]carbamate

C25H43N5O3 — CID 146641317

IUPACtert-butyl N-methyl-N-[3-[[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino]propyl]carbamate
SMILESCCCn1nc(C(=O)N2CCCCC2)c2c1CCC(NCCCN(C)C(=O)OC(C)(C)C)C2
InChIInChI=1S/C25H43N5O3/c1-6-14-30-21-12-11-19(26-13-10-15-28(5)24(32)33-25(2,3)4)18-20(21)22(27-30)23(31)29-16-8-7-9-17-29/h19,26H,6-18H2,1-5H3
InChIKeyZXVVLZHEYQSZPJ-UHFFFAOYSA-N
MW461.65 g/mol
LogP3.62
Rot. Bonds8

About tert-butyl N-methyl-N-[3-[[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino]propyl]carbamate

tert-butyl N-methyl-N-[3-[[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino]propyl]carbamate (PubChem CID 146641317) has the molecular formula C25H43N5O3 and a molecular weight of 461.65 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-[[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino]propyl]carbamate
PubChem CID146641317
Molecular FormulaC25H43N5O3
Molecular Weight461.65 g/mol
Exact Mass461.34
IUPAC Nametert-butyl N-methyl-N-[3-[[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino]propyl]carbamate
SMILESCCCn1nc(C(=O)N2CCCCC2)c2c1CCC(NCCCN(C)C(=O)OC(C)(C)C)C2
InChIInChI=1S/C25H43N5O3/c1-6-14-30-21-12-11-19(26-13-10-15-28(5)24(32)33-25(2,3)4)18-20(21)22(27-30)23(31)29-16-8-7-9-17-29/h19,26H,6-18H2,1-5H3
InChIKeyZXVVLZHEYQSZPJ-UHFFFAOYSA-N
XLogP3.62
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-methyl-N-[3-[[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino]propyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 158514378
[(5R)-1-ethyl-5-(2-piperidin-1-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 29124255
piperidin-1-yl-[1-propyl-5-(2-pyridin-3-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45159093
[5-(3-ethoxypropylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45160130
(4-methylpiperazin-1-yl)-[(5S)-1-propyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 29169799
[5-(prop-2-enylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45161871
[1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45161746
piperidin-1-yl-[5-(3-propan-2-yloxypropylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45160662
[5-(3-methylbutylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45162186
[5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 134573901
[5-(butylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45162562
[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-[[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-[[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino]propyl]carbamate (CID 146641317) is tert-butyl N-methyl-N-[3-[[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-[[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-[[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino]propyl]carbamate is CCCn1nc(C(=O)N2CCCCC2)c2c1CCC(NCCCN(C)C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-methyl-N-[3-[[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino]propyl]carbamate?
The InChIKey is ZXVVLZHEYQSZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O3/c1-6-14-30-21-12-11-19(26-13-10-15-28(5)24(32)33-25(2,3)4)18-20(21)22(27-30)23(31)29-16-8-7-9-17-29/h19,26H,6-18H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[3-[[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino]propyl]carbamate?
tert-butyl N-methyl-N-[3-[[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino]propyl]carbamate has a molecular weight of 461.65 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-[[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino]propyl]carbamate is sourced from PubChem (CID 146641317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).