N-[4-methyl-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide

C29H31N5O2 — CID 44580077

IUPACN-[4-methyl-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIInChI=1S/C29H31N5O2/c1-19-4-6-23(32-29(35)22-10-13-31-27(17-22)34-14-2-3-15-34)18-25(19)21-5-7-24-26(16-21)36-33-28(24)20-8-11-30-12-9-20/h4-7,10,13,16-18,20,30H,2-3,8-9,11-12,14-15H2,1H3,(H,32,35)
InChIKeyDMTJDVSGJMJVRQ-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.52
Rot. Bonds5

About N-[4-methyl-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide

N-[4-methyl-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide (PubChem CID 44580077) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[4-methyl-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
PubChem CID44580077
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC NameN-[4-methyl-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIInChI=1S/C29H31N5O2/c1-19-4-6-23(32-29(35)22-10-13-31-27(17-22)34-14-2-3-15-34)18-25(19)21-5-7-24-26(16-21)36-33-28(24)20-8-11-30-12-9-20/h4-7,10,13,16-18,20,30H,2-3,8-9,11-12,14-15H2,1H3,(H,32,35)
InChIKeyDMTJDVSGJMJVRQ-UHFFFAOYSA-N
XLogP5.52
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide (CID 44580077) is N-[4-methyl-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1.
What is the InChIKey of N-[4-methyl-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The InChIKey is DMTJDVSGJMJVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-19-4-6-23(32-29(35)22-10-13-31-27(17-22)34-14-2-3-15-34)18-25(19)21-5-7-24-26(16-21)36-33-28(24)20-8-11-30-12-9-20/h4-7,10,13,16-18,20,30H,2-3,8-9,11-12,14-15H2,1H3,(H,32,35).
What are the key properties of N-[4-methyl-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
N-[4-methyl-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide is sourced from PubChem (CID 44580077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).