(4S)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C17H23N5O2 — CID 96579517

IUPAC(4S)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1cc(-c2n[nH]c(CN[C@H]3CCOC4(CCOCC4)C3)n2)ccn1
InChIInChI=1S/C17H23N5O2/c1-6-18-7-2-13(1)16-20-15(21-22-16)12-19-14-3-8-24-17(11-14)4-9-23-10-5-17/h1-2,6-7,14,19H,3-5,8-12H2,(H,20,21,22)/t14-/m0/s1
InChIKeyHVMPIOJUBPIXFJ-AWEZNQCLSA-N
MW329.40 g/mol
LogP1.68
Rot. Bonds4

About (4S)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

(4S)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 96579517) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (4S)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound Name(4S)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID96579517
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name(4S)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1cc(-c2n[nH]c(CN[C@H]3CCOC4(CCOCC4)C3)n2)ccn1
InChIInChI=1S/C17H23N5O2/c1-6-18-7-2-13(1)16-20-15(21-22-16)12-19-14-3-8-24-17(11-14)4-9-23-10-5-17/h1-2,6-7,14,19H,3-5,8-12H2,(H,20,21,22)/t14-/m0/s1
InChIKeyHVMPIOJUBPIXFJ-AWEZNQCLSA-N
XLogP1.68
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of (4S)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 96579517) is (4S)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for (4S)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for (4S)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is c1cc(-c2n[nH]c(CN[C@H]3CCOC4(CCOCC4)C3)n2)ccn1.
What is the InChIKey of (4S)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is HVMPIOJUBPIXFJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-6-18-7-2-13(1)16-20-15(21-22-16)12-19-14-3-8-24-17(11-14)4-9-23-10-5-17/h1-2,6-7,14,19H,3-5,8-12H2,(H,20,21,22)/t14-/m0/s1.
What are the key properties of (4S)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
(4S)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 329.40 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 96579517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).