N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-5-methyl-2-pyrrolidin-1-ylbenzamide

C27H32N4O2 — CID 46845698

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-5-methyl-2-pyrrolidin-1-ylbenzamide
SMILESCc1ccc(N2CCCC2)c(C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1
InChIInChI=1S/C27H32N4O2/c1-20-6-11-25(31-15-2-3-16-31)24(17-20)27(33)30-23-9-7-21(8-10-23)12-14-29-19-26(32)22-5-4-13-28-18-22/h4-11,13,17-18,26,29,32H,2-3,12,14-16,19H2,1H3,(H,30,33)/t26-/m0/s1
InChIKeyLHCFSNPXYUWJLQ-SANMLTNESA-N
MW444.58 g/mol
LogP4.11
Rot. Bonds9

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-5-methyl-2-pyrrolidin-1-ylbenzamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-5-methyl-2-pyrrolidin-1-ylbenzamide (PubChem CID 46845698) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-5-methyl-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-5-methyl-2-pyrrolidin-1-ylbenzamide
PubChem CID46845698
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-5-methyl-2-pyrrolidin-1-ylbenzamide
SMILESCc1ccc(N2CCCC2)c(C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1
InChIInChI=1S/C27H32N4O2/c1-20-6-11-25(31-15-2-3-16-31)24(17-20)27(33)30-23-9-7-21(8-10-23)12-14-29-19-26(32)22-5-4-13-28-18-22/h4-11,13,17-18,26,29,32H,2-3,12,14-16,19H2,1H3,(H,30,33)/t26-/m0/s1
InChIKeyLHCFSNPXYUWJLQ-SANMLTNESA-N
XLogP4.11
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-5-methyl-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-5-methyl-2-pyrrolidin-1-ylbenzamide (CID 46845698) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-5-methyl-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-5-methyl-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-5-methyl-2-pyrrolidin-1-ylbenzamide is Cc1ccc(N2CCCC2)c(C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-5-methyl-2-pyrrolidin-1-ylbenzamide?
The InChIKey is LHCFSNPXYUWJLQ-SANMLTNESA-N. The full InChI is InChI=1S/C27H32N4O2/c1-20-6-11-25(31-15-2-3-16-31)24(17-20)27(33)30-23-9-7-21(8-10-23)12-14-29-19-26(32)22-5-4-13-28-18-22/h4-11,13,17-18,26,29,32H,2-3,12,14-16,19H2,1H3,(H,30,33)/t26-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-5-methyl-2-pyrrolidin-1-ylbenzamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-5-methyl-2-pyrrolidin-1-ylbenzamide has a molecular weight of 444.58 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-5-methyl-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 46845698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).