methyl 5-[[4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate

C30H31N5O4 — CID 67112713

IUPACmethyl 5-[[4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(Nc3ccc(Nc4ccc(N5CCC(O)CC5)cc4)cc3)cc2)[nH]1
InChIInChI=1S/C30H31N5O4/c1-39-30(38)28-15-14-27(34-28)29(37)33-24-8-6-22(7-9-24)31-20-2-4-21(5-3-20)32-23-10-12-25(13-11-23)35-18-16-26(36)17-19-35/h2-15,26,31-32,34,36H,16-19H2,1H3,(H,33,37)
InChIKeySDJRWRFOVRGHHW-UHFFFAOYSA-N
MW525.61 g/mol
LogP5.50
Rot. Bonds8

About methyl 5-[[4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate

methyl 5-[[4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 67112713) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is methyl 5-[[4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate
PubChem CID67112713
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Namemethyl 5-[[4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(Nc3ccc(Nc4ccc(N5CCC(O)CC5)cc4)cc3)cc2)[nH]1
InChIInChI=1S/C30H31N5O4/c1-39-30(38)28-15-14-27(34-28)29(37)33-24-8-6-22(7-9-24)31-20-2-4-21(5-3-20)32-23-10-12-25(13-11-23)35-18-16-26(36)17-19-35/h2-15,26,31-32,34,36H,16-19H2,1H3,(H,33,37)
InChIKeySDJRWRFOVRGHHW-UHFFFAOYSA-N
XLogP5.50
TPSA118.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate (CID 67112713) is methyl 5-[[4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(C(=O)Nc2ccc(Nc3ccc(Nc4ccc(N5CCC(O)CC5)cc4)cc3)cc2)[nH]1.
What is the InChIKey of methyl 5-[[4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is SDJRWRFOVRGHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-39-30(38)28-15-14-27(34-28)29(37)33-24-8-6-22(7-9-24)31-20-2-4-21(5-3-20)32-23-10-12-25(13-11-23)35-18-16-26(36)17-19-35/h2-15,26,31-32,34,36H,16-19H2,1H3,(H,33,37).
What are the key properties of methyl 5-[[4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 5.50, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 67112713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).