(4aS,8aS)-1-methyl-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

C18H27N3O3S — CID 135112905

IUPAC(4aS,8aS)-1-methyl-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCc1nc(C(C)C)sc1C(=O)N1CC[C@@]2(C(=O)O)CCCN(C)[C@@H]2C1
InChIInChI=1S/C18H27N3O3S/c1-11(2)15-19-12(3)14(25-15)16(22)21-9-7-18(17(23)24)6-5-8-20(4)13(18)10-21/h11,13H,5-10H2,1-4H3,(H,23,24)/t13-,18+/m1/s1
InChIKeyAQAHLWYDNHKDKZ-ACJLOTCBSA-N
MW365.50 g/mol
LogP2.59
Rot. Bonds3

About (4aS,8aS)-1-methyl-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

(4aS,8aS)-1-methyl-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135112905) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is (4aS,8aS)-1-methyl-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-1-methyl-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135112905
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name(4aS,8aS)-1-methyl-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCc1nc(C(C)C)sc1C(=O)N1CC[C@@]2(C(=O)O)CCCN(C)[C@@H]2C1
InChIInChI=1S/C18H27N3O3S/c1-11(2)15-19-12(3)14(25-15)16(22)21-9-7-18(17(23)24)6-5-8-20(4)13(18)10-21/h11,13H,5-10H2,1-4H3,(H,23,24)/t13-,18+/m1/s1
InChIKeyAQAHLWYDNHKDKZ-ACJLOTCBSA-N
XLogP2.59
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-1-methyl-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-methyl-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-1-methyl-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135112905) is (4aS,8aS)-1-methyl-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-1-methyl-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-1-methyl-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is Cc1nc(C(C)C)sc1C(=O)N1CC[C@@]2(C(=O)O)CCCN(C)[C@@H]2C1.
What is the InChIKey of (4aS,8aS)-1-methyl-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is AQAHLWYDNHKDKZ-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-11(2)15-19-12(3)14(25-15)16(22)21-9-7-18(17(23)24)6-5-8-20(4)13(18)10-21/h11,13H,5-10H2,1-4H3,(H,23,24)/t13-,18+/m1/s1.
What are the key properties of (4aS,8aS)-1-methyl-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-1-methyl-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 365.50 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-methyl-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135112905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).