propan-2-yl 5-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H30ClN3O4 — CID 71847851

IUPACpropan-2-yl 5-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)Nc2cc(Cl)ccc2N2CCC(CO)CC2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C23H30ClN3O4/c1-13(2)31-23(30)20-14(3)21(25-15(20)4)22(29)26-18-11-17(24)5-6-19(18)27-9-7-16(12-28)8-10-27/h5-6,11,13,16,25,28H,7-10,12H2,1-4H3,(H,26,29)
InChIKeyHRXRVWPXPJMVDH-UHFFFAOYSA-N
MW447.96 g/mol
LogP4.31
Rot. Bonds6

About propan-2-yl 5-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 71847851) has the molecular formula C23H30ClN3O4 and a molecular weight of 447.96 g/mol. Its IUPAC name is propan-2-yl 5-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID71847851
Molecular FormulaC23H30ClN3O4
Molecular Weight447.96 g/mol
Exact Mass447.19
IUPAC Namepropan-2-yl 5-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)Nc2cc(Cl)ccc2N2CCC(CO)CC2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C23H30ClN3O4/c1-13(2)31-23(30)20-14(3)21(25-15(20)4)22(29)26-18-11-17(24)5-6-19(18)27-9-7-16(12-28)8-10-27/h5-6,11,13,16,25,28H,7-10,12H2,1-4H3,(H,26,29)
InChIKeyHRXRVWPXPJMVDH-UHFFFAOYSA-N
XLogP4.31
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 71847851) is propan-2-yl 5-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)Nc2cc(Cl)ccc2N2CCC(CO)CC2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is HRXRVWPXPJMVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O4/c1-13(2)31-23(30)20-14(3)21(25-15(20)4)22(29)26-18-11-17(24)5-6-19(18)27-9-7-16(12-28)8-10-27/h5-6,11,13,16,25,28H,7-10,12H2,1-4H3,(H,26,29).
What are the key properties of propan-2-yl 5-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 447.96 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 71847851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).