calcium bis((E,3R,5S)-7-[2-cyclopropyl-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate)

C52H54CaN4O8 — CID 53234832

IUPACcalcium bis((E,3R,5S)-7-[2-cyclopropyl-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate)
SMILESCN(c1ccccc1)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C2CC2)nc2ccccc12.CN(c1ccccc1)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C2CC2)nc2ccccc12.[Ca+2]
InChIInChI=1S/2C26H28N2O4.Ca/c2*1-28(18-7-3-2-4-8-18)26-21-9-5-6-10-23(21)27-25(17-11-12-17)22(26)14-13-19(29)15-20(30)16-24(31)32;/h2*2-10,13-14,17,19-20,29-30H,11-12,15-16H2,1H3,(H,31,32);/q;;+2/p-2/b2*14-13+;/t2*19-,20-;/m11./s1
InChIKeyFVSNEUXPHXXHCV-XTQDQIAPSA-L
MW903.10 g/mol
LogP5.91
Rot. Bonds18

About calcium bis((E,3R,5S)-7-[2-cyclopropyl-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate)

calcium bis((E,3R,5S)-7-[2-cyclopropyl-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate) (PubChem CID 53234832) has the molecular formula C52H54CaN4O8 and a molecular weight of 903.10 g/mol. Its IUPAC name is calcium bis((E,3R,5S)-7-[2-cyclopropyl-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate).

Molecular Properties

Compound Namecalcium bis((E,3R,5S)-7-[2-cyclopropyl-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate)
PubChem CID53234832
Molecular FormulaC52H54CaN4O8
Molecular Weight903.10 g/mol
Exact Mass902.36
IUPAC Namecalcium bis((E,3R,5S)-7-[2-cyclopropyl-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate)
SMILESCN(c1ccccc1)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C2CC2)nc2ccccc12.CN(c1ccccc1)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C2CC2)nc2ccccc12.[Ca+2]
InChIInChI=1S/2C26H28N2O4.Ca/c2*1-28(18-7-3-2-4-8-18)26-21-9-5-6-10-23(21)27-25(17-11-12-17)22(26)14-13-19(29)15-20(30)16-24(31)32;/h2*2-10,13-14,17,19-20,29-30H,11-12,15-16H2,1H3,(H,31,32);/q;;+2/p-2/b2*14-13+;/t2*19-,20-;/m11./s1
InChIKeyFVSNEUXPHXXHCV-XTQDQIAPSA-L
XLogP5.91
TPSA193.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.10
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of calcium bis((E,3R,5S)-7-[2-cyclopropyl-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate)?
The IUPAC name of calcium bis((E,3R,5S)-7-[2-cyclopropyl-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate) (CID 53234832) is calcium bis((E,3R,5S)-7-[2-cyclopropyl-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate).
What is the SMILES notation for calcium bis((E,3R,5S)-7-[2-cyclopropyl-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate)?
The canonical SMILES for calcium bis((E,3R,5S)-7-[2-cyclopropyl-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate) is CN(c1ccccc1)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C2CC2)nc2ccccc12.CN(c1ccccc1)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C2CC2)nc2ccccc12.[Ca+2].
What is the InChIKey of calcium bis((E,3R,5S)-7-[2-cyclopropyl-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate)?
The InChIKey is FVSNEUXPHXXHCV-XTQDQIAPSA-L. The full InChI is InChI=1S/2C26H28N2O4.Ca/c2*1-28(18-7-3-2-4-8-18)26-21-9-5-6-10-23(21)27-25(17-11-12-17)22(26)14-13-19(29)15-20(30)16-24(31)32;/h2*2-10,13-14,17,19-20,29-30H,11-12,15-16H2,1H3,(H,31,32);/q;;+2/p-2/b2*14-13+;/t2*19-,20-;/m11./s1.
What are the key properties of calcium bis((E,3R,5S)-7-[2-cyclopropyl-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate)?
calcium bis((E,3R,5S)-7-[2-cyclopropyl-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate) has a molecular weight of 903.10 g/mol, XLogP of 5.91, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((E,3R,5S)-7-[2-cyclopropyl-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate) is sourced from PubChem (CID 53234832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).