(4aR,8aR)-1-(3-phenylbutyl)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

C21H34N2O2S — CID 126467126

IUPAC(4aR,8aR)-1-(3-phenylbutyl)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCC(CCN1CCC[C@@H]2CN(S(=O)(=O)C(C)C)CC[C@H]21)c1ccccc1
InChIInChI=1S/C21H34N2O2S/c1-17(2)26(24,25)23-15-12-21-20(16-23)10-7-13-22(21)14-11-18(3)19-8-5-4-6-9-19/h4-6,8-9,17-18,20-21H,7,10-16H2,1-3H3/t18?,20-,21-/m1/s1
InChIKeyHPKJRIYXGAHEHS-VTVVEXCCSA-N
MW378.58 g/mol
LogP3.70
Rot. Bonds6

About (4aR,8aR)-1-(3-phenylbutyl)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

(4aR,8aR)-1-(3-phenylbutyl)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (PubChem CID 126467126) has the molecular formula C21H34N2O2S and a molecular weight of 378.58 g/mol. Its IUPAC name is (4aR,8aR)-1-(3-phenylbutyl)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.

Molecular Properties

Compound Name(4aR,8aR)-1-(3-phenylbutyl)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
PubChem CID126467126
Molecular FormulaC21H34N2O2S
Molecular Weight378.58 g/mol
Exact Mass378.23
IUPAC Name(4aR,8aR)-1-(3-phenylbutyl)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCC(CCN1CCC[C@@H]2CN(S(=O)(=O)C(C)C)CC[C@H]21)c1ccccc1
InChIInChI=1S/C21H34N2O2S/c1-17(2)26(24,25)23-15-12-21-20(16-23)10-7-13-22(21)14-11-18(3)19-8-5-4-6-9-19/h4-6,8-9,17-18,20-21H,7,10-16H2,1-3H3/t18?,20-,21-/m1/s1
InChIKeyHPKJRIYXGAHEHS-VTVVEXCCSA-N
XLogP3.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-(3-phenylbutyl)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The IUPAC name of (4aR,8aR)-1-(3-phenylbutyl)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (CID 126467126) is (4aR,8aR)-1-(3-phenylbutyl)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.
What is the SMILES notation for (4aR,8aR)-1-(3-phenylbutyl)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The canonical SMILES for (4aR,8aR)-1-(3-phenylbutyl)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is CC(CCN1CCC[C@@H]2CN(S(=O)(=O)C(C)C)CC[C@H]21)c1ccccc1.
What is the InChIKey of (4aR,8aR)-1-(3-phenylbutyl)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The InChIKey is HPKJRIYXGAHEHS-VTVVEXCCSA-N. The full InChI is InChI=1S/C21H34N2O2S/c1-17(2)26(24,25)23-15-12-21-20(16-23)10-7-13-22(21)14-11-18(3)19-8-5-4-6-9-19/h4-6,8-9,17-18,20-21H,7,10-16H2,1-3H3/t18?,20-,21-/m1/s1.
What are the key properties of (4aR,8aR)-1-(3-phenylbutyl)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
(4aR,8aR)-1-(3-phenylbutyl)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine has a molecular weight of 378.58 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-(3-phenylbutyl)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is sourced from PubChem (CID 126467126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).