4-[[5-[(3S)-1-heptan-4-ylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine

C20H37N5O — CID 95896823

IUPAC4-[[5-[(3S)-1-heptan-4-ylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESCCCC(CCC)N1CCC[C@H](c2nnc(CN3CCOCC3)n2C)C1
InChIInChI=1S/C20H37N5O/c1-4-7-18(8-5-2)25-10-6-9-17(15-25)20-22-21-19(23(20)3)16-24-11-13-26-14-12-24/h17-18H,4-16H2,1-3H3/t17-/m0/s1
InChIKeyPNBKDRMHRLUYCC-KRWDZBQOSA-N
MW363.55 g/mol
LogP2.80
Rot. Bonds8

About 4-[[5-[(3S)-1-heptan-4-ylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine

4-[[5-[(3S)-1-heptan-4-ylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine (PubChem CID 95896823) has the molecular formula C20H37N5O and a molecular weight of 363.55 g/mol. Its IUPAC name is 4-[[5-[(3S)-1-heptan-4-ylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-[(3S)-1-heptan-4-ylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
PubChem CID95896823
Molecular FormulaC20H37N5O
Molecular Weight363.55 g/mol
Exact Mass363.30
IUPAC Name4-[[5-[(3S)-1-heptan-4-ylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESCCCC(CCC)N1CCC[C@H](c2nnc(CN3CCOCC3)n2C)C1
InChIInChI=1S/C20H37N5O/c1-4-7-18(8-5-2)25-10-6-9-17(15-25)20-22-21-19(23(20)3)16-24-11-13-26-14-12-24/h17-18H,4-16H2,1-3H3/t17-/m0/s1
InChIKeyPNBKDRMHRLUYCC-KRWDZBQOSA-N
XLogP2.80
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3S)-1-heptan-4-ylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
The IUPAC name of 4-[[5-[(3S)-1-heptan-4-ylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine (CID 95896823) is 4-[[5-[(3S)-1-heptan-4-ylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[5-[(3S)-1-heptan-4-ylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[5-[(3S)-1-heptan-4-ylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine is CCCC(CCC)N1CCC[C@H](c2nnc(CN3CCOCC3)n2C)C1.
What is the InChIKey of 4-[[5-[(3S)-1-heptan-4-ylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
The InChIKey is PNBKDRMHRLUYCC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H37N5O/c1-4-7-18(8-5-2)25-10-6-9-17(15-25)20-22-21-19(23(20)3)16-24-11-13-26-14-12-24/h17-18H,4-16H2,1-3H3/t17-/m0/s1.
What are the key properties of 4-[[5-[(3S)-1-heptan-4-ylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
4-[[5-[(3S)-1-heptan-4-ylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine has a molecular weight of 363.55 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3S)-1-heptan-4-ylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine is sourced from PubChem (CID 95896823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).