(4aR,8aS)-N-(2-tert-butylsulfanylethyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide

C16H31N3OS — CID 97341693

IUPAC(4aR,8aS)-N-(2-tert-butylsulfanylethyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
SMILESCN1CC[C@H]2[C@H](CCCN2C(=O)NCCSC(C)(C)C)C1
InChIInChI=1S/C16H31N3OS/c1-16(2,3)21-11-8-17-15(20)19-9-5-6-13-12-18(4)10-7-14(13)19/h13-14H,5-12H2,1-4H3,(H,17,20)/t13-,14+/m1/s1
InChIKeyUFRRAEJQTYEDEV-KGLIPLIRSA-N
MW313.51 g/mol
LogP2.64
Rot. Bonds3

About (4aR,8aS)-N-(2-tert-butylsulfanylethyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide

(4aR,8aS)-N-(2-tert-butylsulfanylethyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide (PubChem CID 97341693) has the molecular formula C16H31N3OS and a molecular weight of 313.51 g/mol. Its IUPAC name is (4aR,8aS)-N-(2-tert-butylsulfanylethyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide.

Molecular Properties

Compound Name(4aR,8aS)-N-(2-tert-butylsulfanylethyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
PubChem CID97341693
Molecular FormulaC16H31N3OS
Molecular Weight313.51 g/mol
Exact Mass313.22
IUPAC Name(4aR,8aS)-N-(2-tert-butylsulfanylethyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
SMILESCN1CC[C@H]2[C@H](CCCN2C(=O)NCCSC(C)(C)C)C1
InChIInChI=1S/C16H31N3OS/c1-16(2,3)21-11-8-17-15(20)19-9-5-6-13-12-18(4)10-7-14(13)19/h13-14H,5-12H2,1-4H3,(H,17,20)/t13-,14+/m1/s1
InChIKeyUFRRAEJQTYEDEV-KGLIPLIRSA-N
XLogP2.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-N-(2-tert-butylsulfanylethyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
The IUPAC name of (4aR,8aS)-N-(2-tert-butylsulfanylethyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide (CID 97341693) is (4aR,8aS)-N-(2-tert-butylsulfanylethyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide.
What is the SMILES notation for (4aR,8aS)-N-(2-tert-butylsulfanylethyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
The canonical SMILES for (4aR,8aS)-N-(2-tert-butylsulfanylethyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide is CN1CC[C@H]2[C@H](CCCN2C(=O)NCCSC(C)(C)C)C1.
What is the InChIKey of (4aR,8aS)-N-(2-tert-butylsulfanylethyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
The InChIKey is UFRRAEJQTYEDEV-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H31N3OS/c1-16(2,3)21-11-8-17-15(20)19-9-5-6-13-12-18(4)10-7-14(13)19/h13-14H,5-12H2,1-4H3,(H,17,20)/t13-,14+/m1/s1.
What are the key properties of (4aR,8aS)-N-(2-tert-butylsulfanylethyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
(4aR,8aS)-N-(2-tert-butylsulfanylethyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide has a molecular weight of 313.51 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-N-(2-tert-butylsulfanylethyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide is sourced from PubChem (CID 97341693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).