3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide

C28H42N2O3S — CID 71153954

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCc1cc(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc(S(=O)(=O)N2CCCC3CCCCC32)c1C
InChIInChI=1S/C28H42N2O3S/c1-18-15-21(25(31)29-26-27(3,4)22-12-13-28(26,5)17-22)16-24(19(18)2)34(32,33)30-14-8-10-20-9-6-7-11-23(20)30/h15-16,20,22-23,26H,6-14,17H2,1-5H3,(H,29,31)/t20?,22-,23?,26-,28+/m1/s1
InChIKeyHXTDKIQJXOJVND-MOSOUERLSA-N
MW486.72 g/mol
LogP5.59
Rot. Bonds4

About 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (PubChem CID 71153954) has the molecular formula C28H42N2O3S and a molecular weight of 486.72 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
PubChem CID71153954
Molecular FormulaC28H42N2O3S
Molecular Weight486.72 g/mol
Exact Mass486.29
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCc1cc(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc(S(=O)(=O)N2CCCC3CCCCC32)c1C
InChIInChI=1S/C28H42N2O3S/c1-18-15-21(25(31)29-26-27(3,4)22-12-13-28(26,5)17-22)16-24(19(18)2)34(32,33)30-14-8-10-20-9-6-7-11-23(20)30/h15-16,20,22-23,26H,6-14,17H2,1-5H3,(H,29,31)/t20?,22-,23?,26-,28+/m1/s1
InChIKeyHXTDKIQJXOJVND-MOSOUERLSA-N
XLogP5.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (CID 71153954) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is Cc1cc(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc(S(=O)(=O)N2CCCC3CCCCC32)c1C.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The InChIKey is HXTDKIQJXOJVND-MOSOUERLSA-N. The full InChI is InChI=1S/C28H42N2O3S/c1-18-15-21(25(31)29-26-27(3,4)22-12-13-28(26,5)17-22)16-24(19(18)2)34(32,33)30-14-8-10-20-9-6-7-11-23(20)30/h15-16,20,22-23,26H,6-14,17H2,1-5H3,(H,29,31)/t20?,22-,23?,26-,28+/m1/s1.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide has a molecular weight of 486.72 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is sourced from PubChem (CID 71153954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).