(4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C18H26N4O2 — CID 96576671

IUPAC(4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1ccn2c(CCCN[C@@H]3CCOC4(CCOCC4)C3)nnc2c1
InChIInChI=1S/C18H26N4O2/c1-2-10-22-16(4-1)20-21-17(22)5-3-9-19-15-6-11-24-18(14-15)7-12-23-13-8-18/h1-2,4,10,15,19H,3,5-9,11-14H2/t15-/m1/s1
InChIKeyUCYVOTNCFVBFJC-OAHLLOKOSA-N
MW330.43 g/mol
LogP1.98
Rot. Bonds5

About (4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine

(4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 96576671) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound Name(4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID96576671
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name(4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1ccn2c(CCCN[C@@H]3CCOC4(CCOCC4)C3)nnc2c1
InChIInChI=1S/C18H26N4O2/c1-2-10-22-16(4-1)20-21-17(22)5-3-9-19-15-6-11-24-18(14-15)7-12-23-13-8-18/h1-2,4,10,15,19H,3,5-9,11-14H2/t15-/m1/s1
InChIKeyUCYVOTNCFVBFJC-OAHLLOKOSA-N
XLogP1.98
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96576672
(4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96578536
N-(2-thiophen-2-ylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 70727079
(4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96579257
N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79899591
5-(1,9-dioxaspiro[5.5]undecan-4-ylamino)pentanamide
CID 106237589
(4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96575038
4-ethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclohexan-1-amine
CID 28656296
(4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96572091
N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 70775278
2-(4-pyrrol-1-yloxan-4-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide
CID 91639625
N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 136559447

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of (4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 96576671) is (4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for (4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for (4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine is c1ccn2c(CCCN[C@@H]3CCOC4(CCOCC4)C3)nnc2c1.
What is the InChIKey of (4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is UCYVOTNCFVBFJC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-2-10-22-16(4-1)20-21-17(22)5-3-9-19-15-6-11-24-18(14-15)7-12-23-13-8-18/h1-2,4,10,15,19H,3,5-9,11-14H2/t15-/m1/s1.
What are the key properties of (4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
(4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 330.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 96576671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).