CID 140895299

C50H75N4O9 — CID 140895299

IUPAC—
SMILESCC1(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)NC3(C)C)c3c(C(=O)OCC4CC(C)(C)N([O])C4(C)C)ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c23)C(C)(C)N1
InChIInChI=1S/C50H75N4O9/c1-43(2)21-29(47(9,10)51-43)25-60-39(55)33-17-18-35(41(57)62-27-31-23-45(5,6)53-49(31,13)14)38-36(42(58)63-28-32-24-46(7,8)54(59)50(32,15)16)20-19-34(37(33)38)40(56)61-26-30-22-44(3,4)52-48(30,11)12/h17-20,29-32,51-53H,21-28H2,1-16H3
InChIKeyKXVAZCKIKURCJC-UHFFFAOYSA-N
MW876.17 g/mol
LogP8.19
Rot. Bonds12

About CID 140895299

CID 140895299 (PubChem CID 140895299) has the molecular formula C50H75N4O9 and a molecular weight of 876.17 g/mol.

Molecular Properties

Compound NameCID 140895299
PubChem CID140895299
Molecular FormulaC50H75N4O9
Molecular Weight876.17 g/mol
Exact Mass875.55
IUPAC Name—
SMILESCC1(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)NC3(C)C)c3c(C(=O)OCC4CC(C)(C)N([O])C4(C)C)ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c23)C(C)(C)N1
InChIInChI=1S/C50H75N4O9/c1-43(2)21-29(47(9,10)51-43)25-60-39(55)33-17-18-35(41(57)62-27-31-23-45(5,6)53-49(31,13)14)38-36(42(58)63-28-32-24-46(7,8)54(59)50(32,15)16)20-19-34(37(33)38)40(56)61-26-30-22-44(3,4)52-48(30,11)12/h17-20,29-32,51-53H,21-28H2,1-16H3
InChIKeyKXVAZCKIKURCJC-UHFFFAOYSA-N
XLogP8.19
TPSA164.43 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.17
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylate
CID 138724261
Bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate
CID 138724854
bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate;1-O,4-O,5-O-tris[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate;1-O,4-O,5-O-tris[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate;hydrate
CID 157254173
Bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate;tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
CID 158203813
tris(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate);bis(4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate);methane;methanol;1-O,4-O,5-O-tris[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate;decahydrate
CID 159007274
bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate;tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate;1-O,4-O,5-O-tris[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
CID 160335010
Bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate
CID 157254174
Bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate
CID 159599532
Tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate
CID 122415033
Tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate
CID 122415039
Tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate
CID 122415059
Tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate
CID 122415062

Frequently Asked Questions

What is the IUPAC name of CID 140895299?
The IUPAC name of CID 140895299 (CID 140895299) is not available.
What is the SMILES notation for CID 140895299?
The canonical SMILES for CID 140895299 is CC1(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)NC3(C)C)c3c(C(=O)OCC4CC(C)(C)N([O])C4(C)C)ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c23)C(C)(C)N1.
What is the InChIKey of CID 140895299?
The InChIKey is KXVAZCKIKURCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H75N4O9/c1-43(2)21-29(47(9,10)51-43)25-60-39(55)33-17-18-35(41(57)62-27-31-23-45(5,6)53-49(31,13)14)38-36(42(58)63-28-32-24-46(7,8)54(59)50(32,15)16)20-19-34(37(33)38)40(56)61-26-30-22-44(3,4)52-48(30,11)12/h17-20,29-32,51-53H,21-28H2,1-16H3.
What are the key properties of CID 140895299?
CID 140895299 has a molecular weight of 876.17 g/mol, XLogP of 8.19, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140895299 is sourced from PubChem (CID 140895299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).