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

C19H25N3O3 — CID 96580007

IUPAC(4S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1nc(-c2ccc(CN[C@H]3CCOC4(CCOCC4)C3)cc2)no1
InChIInChI=1S/C19H25N3O3/c1-14-21-18(22-25-14)16-4-2-15(3-5-16)13-20-17-6-9-24-19(12-17)7-10-23-11-8-19/h2-5,17,20H,6-13H2,1H3/t17-/m0/s1
InChIKeyOVDXKNWPAMCFJQ-KRWDZBQOSA-N
MW343.43 g/mol
LogP2.86
Rot. Bonds4

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

(4S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 96580007) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (4S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound Name(4S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID96580007
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(4S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1nc(-c2ccc(CN[C@H]3CCOC4(CCOCC4)C3)cc2)no1
InChIInChI=1S/C19H25N3O3/c1-14-21-18(22-25-14)16-4-2-15(3-5-16)13-20-17-6-9-24-19(12-17)7-10-23-11-8-19/h2-5,17,20H,6-13H2,1H3/t17-/m0/s1
InChIKeyOVDXKNWPAMCFJQ-KRWDZBQOSA-N
XLogP2.86
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of (4S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 96580007) is (4S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for (4S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for (4S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is Cc1nc(-c2ccc(CN[C@H]3CCOC4(CCOCC4)C3)cc2)no1.
What is the InChIKey of (4S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is OVDXKNWPAMCFJQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-14-21-18(22-25-14)16-4-2-15(3-5-16)13-20-17-6-9-24-19(12-17)7-10-23-11-8-19/h2-5,17,20H,6-13H2,1H3/t17-/m0/s1.
What are the key properties of (4S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
(4S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 343.43 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 96580007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).