methyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate

C30H38N2O4 — CID 23283036

IUPACmethyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C(=O)NC1CCN(CC3CCCCCCC3)CC1)c1ccccc1O2
InChIInChI=1S/C30H38N2O4/c1-35-30(34)22-13-14-27-25(19-22)28(24-11-7-8-12-26(24)36-27)29(33)31-23-15-17-32(18-16-23)20-21-9-5-3-2-4-6-10-21/h7-8,11-14,19,21,23,28H,2-6,9-10,15-18,20H2,1H3,(H,31,33)
InChIKeyTZXWCCWIWMZODW-UHFFFAOYSA-N
MW490.64 g/mol
LogP5.65
Rot. Bonds5

About methyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate

methyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate (PubChem CID 23283036) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is methyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate.

Molecular Properties

Compound Namemethyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate
PubChem CID23283036
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Namemethyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C(=O)NC1CCN(CC3CCCCCCC3)CC1)c1ccccc1O2
InChIInChI=1S/C30H38N2O4/c1-35-30(34)22-13-14-27-25(19-22)28(24-11-7-8-12-26(24)36-27)29(33)31-23-15-17-32(18-16-23)20-21-9-5-3-2-4-6-10-21/h7-8,11-14,19,21,23,28H,2-6,9-10,15-18,20H2,1H3,(H,31,33)
InChIKeyTZXWCCWIWMZODW-UHFFFAOYSA-N
XLogP5.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate?
The IUPAC name of methyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate (CID 23283036) is methyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate.
What is the SMILES notation for methyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate?
The canonical SMILES for methyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate is COC(=O)c1ccc2c(c1)C(C(=O)NC1CCN(CC3CCCCCCC3)CC1)c1ccccc1O2.
What is the InChIKey of methyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate?
The InChIKey is TZXWCCWIWMZODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-35-30(34)22-13-14-27-25(19-22)28(24-11-7-8-12-26(24)36-27)29(33)31-23-15-17-32(18-16-23)20-21-9-5-3-2-4-6-10-21/h7-8,11-14,19,21,23,28H,2-6,9-10,15-18,20H2,1H3,(H,31,33).
What are the key properties of methyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate?
methyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate has a molecular weight of 490.64 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate is sourced from PubChem (CID 23283036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).