but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine

C21H33N3O5 — CID 78155079

IUPACbut-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine
SMILESO=C(O)C=CC(=O)O.c1c(OCCCCNC2CCCCC2)nn2c1CCCC2
InChIInChI=1S/C17H29N3O.C4H4O4/c1-2-8-15(9-3-1)18-11-5-7-13-21-17-14-16-10-4-6-12-20(16)19-17;5-3(6)1-2-4(7)8/h14-15,18H,1-13H2;1-2H,(H,5,6)(H,7,8)
InChIKeyPQDBDCGRAJKGPS-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.01
Rot. Bonds9

About but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine

but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine (PubChem CID 78155079) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine
PubChem CID78155079
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Namebut-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine
SMILESO=C(O)C=CC(=O)O.c1c(OCCCCNC2CCCCC2)nn2c1CCCC2
InChIInChI=1S/C17H29N3O.C4H4O4/c1-2-8-15(9-3-1)18-11-5-7-13-21-17-14-16-10-4-6-12-20(16)19-17;5-3(6)1-2-4(7)8/h14-15,18H,1-13H2;1-2H,(H,5,6)(H,7,8)
InChIKeyPQDBDCGRAJKGPS-UHFFFAOYSA-N
XLogP3.01
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine with MolForge

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Related Compounds

(Z)-but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]adamantan-2-amine
CID 134607217
2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid
CID 71711400
2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 71711401
N-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
CID 53014510
N,N-diethyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butan-1-amine
CID 71711276
N-(4-pyrazolo[1,5-a]pyridin-2-yloxybutyl)cyclohexanamine
CID 71712217
bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine
CID 71711950
(E)-4-(cycloheptylamino)but-2-enoic acid
CID 103237236
N-[12-(cyclohexylamino)dodecyl]cyclopentanecarboxamide
CID 146474949
N-[4-(1,2,4-triazol-4-yl)butyl]cyclohexanamine
CID 115656537
N-[12-(cycloheptylamino)dodecyl]cyclohexanecarboxamide
CID 166816734
6-(cyclohexylamino)hexyl formate
CID 87065748

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine?
The IUPAC name of but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine (CID 78155079) is but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine.
What is the SMILES notation for but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine?
The canonical SMILES for but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine is O=C(O)C=CC(=O)O.c1c(OCCCCNC2CCCCC2)nn2c1CCCC2.
What is the InChIKey of but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine?
The InChIKey is PQDBDCGRAJKGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.C4H4O4/c1-2-8-15(9-3-1)18-11-5-7-13-21-17-14-16-10-4-6-12-20(16)19-17;5-3(6)1-2-4(7)8/h14-15,18H,1-13H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine?
but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine has a molecular weight of 407.51 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine is sourced from PubChem (CID 78155079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).