(4aS,8aS)-7-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

C19H26N4O5S — CID 135098684

IUPAC(4aS,8aS)-7-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCc1[nH]nc(-c2ccc(S(=O)(=O)N3CC[C@@]4(C(=O)O)CCCN(C)[C@@H]4C3)o2)c1C
InChIInChI=1S/C19H26N4O5S/c1-12-13(2)20-21-17(12)14-5-6-16(28-14)29(26,27)23-10-8-19(18(24)25)7-4-9-22(3)15(19)11-23/h5-6,15H,4,7-11H2,1-3H3,(H,20,21)(H,24,25)/t15-,19+/m1/s1
InChIKeyOMDCUYKCUVSQGS-BEFAXECRSA-N
MW422.51 g/mol
LogP1.85
Rot. Bonds4

About (4aS,8aS)-7-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

(4aS,8aS)-7-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135098684) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is (4aS,8aS)-7-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-7-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135098684
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC Name(4aS,8aS)-7-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCc1[nH]nc(-c2ccc(S(=O)(=O)N3CC[C@@]4(C(=O)O)CCCN(C)[C@@H]4C3)o2)c1C
InChIInChI=1S/C19H26N4O5S/c1-12-13(2)20-21-17(12)14-5-6-16(28-14)29(26,27)23-10-8-19(18(24)25)7-4-9-22(3)15(19)11-23/h5-6,15H,4,7-11H2,1-3H3,(H,20,21)(H,24,25)/t15-,19+/m1/s1
InChIKeyOMDCUYKCUVSQGS-BEFAXECRSA-N
XLogP1.85
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-7-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135098684) is (4aS,8aS)-7-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-7-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-7-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is Cc1[nH]nc(-c2ccc(S(=O)(=O)N3CC[C@@]4(C(=O)O)CCCN(C)[C@@H]4C3)o2)c1C.
What is the InChIKey of (4aS,8aS)-7-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is OMDCUYKCUVSQGS-BEFAXECRSA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-12-13(2)20-21-17(12)14-5-6-16(28-14)29(26,27)23-10-8-19(18(24)25)7-4-9-22(3)15(19)11-23/h5-6,15H,4,7-11H2,1-3H3,(H,20,21)(H,24,25)/t15-,19+/m1/s1.
What are the key properties of (4aS,8aS)-7-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-7-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 422.51 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135098684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).