trans-(1S,3S)-3-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C20H24N2O4 — CID 95391466

IUPACtrans-(1S,3S)-3-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2
InChIInChI=1S/C20H24N2O4/c1-20(2)15(16(20)19(25)26)17(23)21-13-8-7-11-4-3-9-22(14(11)10-13)18(24)12-5-6-12/h7-8,10,12,15-16H,3-6,9H2,1-2H3,(H,21,23)(H,25,26)/t15-,16-/m1/s1
InChIKeyNHAQLKDPSRCBOA-HZPDHXFCSA-N
MW356.42 g/mol
LogP2.67
Rot. Bonds4

About trans-(1S,3S)-3-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95391466) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95391466
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nametrans-(1S,3S)-3-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2
InChIInChI=1S/C20H24N2O4/c1-20(2)15(16(20)19(25)26)17(23)21-13-8-7-11-4-3-9-22(14(11)10-13)18(24)12-5-6-12/h7-8,10,12,15-16H,3-6,9H2,1-2H3,(H,21,23)(H,25,26)/t15-,16-/m1/s1
InChIKeyNHAQLKDPSRCBOA-HZPDHXFCSA-N
XLogP2.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95391466) is trans-(1S,3S)-3-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2.
What is the InChIKey of trans-(1S,3S)-3-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is NHAQLKDPSRCBOA-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-20(2)15(16(20)19(25)26)17(23)21-13-8-7-11-4-3-9-22(14(11)10-13)18(24)12-5-6-12/h7-8,10,12,15-16H,3-6,9H2,1-2H3,(H,21,23)(H,25,26)/t15-,16-/m1/s1.
What are the key properties of trans-(1S,3S)-3-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95391466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).