cis-(1R,2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid

C22H19N5O4 — CID 154610049

IUPACcis-(1R,2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCCOc1cc(-c2cccc([C@H]3C[C@H]3C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C22H19N5O4/c1-2-31-17-9-12(11-4-3-5-13(8-11)15-10-16(15)22(29)30)6-7-14(17)19-23-20-18(21(28)24-19)25-27-26-20/h3-9,15-16H,2,10H2,1H3,(H,29,30)(H2,23,24,25,26,27,28)/t15-,16-/m1/s1
InChIKeyMSAHNGZDCVXPHE-HZPDHXFCSA-N
MW417.43 g/mol
LogP2.96
Rot. Bonds6

About cis-(1R,2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 154610049) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is cis-(1R,2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID154610049
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Namecis-(1R,2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCCOc1cc(-c2cccc([C@H]3C[C@H]3C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C22H19N5O4/c1-2-31-17-9-12(11-4-3-5-13(8-11)15-10-16(15)22(29)30)6-7-14(17)19-23-20-18(21(28)24-19)25-27-26-20/h3-9,15-16H,2,10H2,1H3,(H,29,30)(H2,23,24,25,26,27,28)/t15-,16-/m1/s1
InChIKeyMSAHNGZDCVXPHE-HZPDHXFCSA-N
XLogP2.96
TPSA133.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 154610049) is cis-(1R,2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid is CCOc1cc(-c2cccc([C@H]3C[C@H]3C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.
What is the InChIKey of cis-(1R,2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is MSAHNGZDCVXPHE-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-2-31-17-9-12(11-4-3-5-13(8-11)15-10-16(15)22(29)30)6-7-14(17)19-23-20-18(21(28)24-19)25-27-26-20/h3-9,15-16H,2,10H2,1H3,(H,29,30)(H2,23,24,25,26,27,28)/t15-,16-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 417.43 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 154610049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).