4-tert-butyl-1,2,3,4,4a,8a-hexahydro-1,8-naphthyridine

C12H20N2 — CID 58270274

IUPAC4-tert-butyl-1,2,3,4,4a,8a-hexahydro-1,8-naphthyridine
SMILESCC(C)(C)C1CCNC2N=CC=CC21
InChIInChI=1S/C12H20N2/c1-12(2,3)10-6-8-14-11-9(10)5-4-7-13-11/h4-5,7,9-11,14H,6,8H2,1-3H3
InChIKeyNMXBJWGRIHXPNP-UHFFFAOYSA-N
MW192.31 g/mol
LogP2.22
Rot. Bonds

About 4-tert-butyl-1,2,3,4,4a,8a-hexahydro-1,8-naphthyridine

4-tert-butyl-1,2,3,4,4a,8a-hexahydro-1,8-naphthyridine (PubChem CID 58270274) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 4-tert-butyl-1,2,3,4,4a,8a-hexahydro-1,8-naphthyridine.

Molecular Properties

Compound Name4-tert-butyl-1,2,3,4,4a,8a-hexahydro-1,8-naphthyridine
PubChem CID58270274
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name4-tert-butyl-1,2,3,4,4a,8a-hexahydro-1,8-naphthyridine
SMILESCC(C)(C)C1CCNC2N=CC=CC21
InChIInChI=1S/C12H20N2/c1-12(2,3)10-6-8-14-11-9(10)5-4-7-13-11/h4-5,7,9-11,14H,6,8H2,1-3H3
InChIKeyNMXBJWGRIHXPNP-UHFFFAOYSA-N
XLogP2.22
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,2,3,4,4a,8a-hexahydro-1,8-naphthyridine?
The IUPAC name of 4-tert-butyl-1,2,3,4,4a,8a-hexahydro-1,8-naphthyridine (CID 58270274) is 4-tert-butyl-1,2,3,4,4a,8a-hexahydro-1,8-naphthyridine.
What is the SMILES notation for 4-tert-butyl-1,2,3,4,4a,8a-hexahydro-1,8-naphthyridine?
The canonical SMILES for 4-tert-butyl-1,2,3,4,4a,8a-hexahydro-1,8-naphthyridine is CC(C)(C)C1CCNC2N=CC=CC21.
What is the InChIKey of 4-tert-butyl-1,2,3,4,4a,8a-hexahydro-1,8-naphthyridine?
The InChIKey is NMXBJWGRIHXPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-12(2,3)10-6-8-14-11-9(10)5-4-7-13-11/h4-5,7,9-11,14H,6,8H2,1-3H3.
What are the key properties of 4-tert-butyl-1,2,3,4,4a,8a-hexahydro-1,8-naphthyridine?
4-tert-butyl-1,2,3,4,4a,8a-hexahydro-1,8-naphthyridine has a molecular weight of 192.31 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,2,3,4,4a,8a-hexahydro-1,8-naphthyridine is sourced from PubChem (CID 58270274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).