tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C29H32N4O3 — CID 58447829

IUPACtert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc(-c2ccc(CC(=O)Nc3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2)ccn1
InChIInChI=1S/C29H32N4O3/c1-20-17-24(11-14-30-20)22-7-5-21(6-8-22)18-27(34)32-25-9-10-26(31-19-25)23-12-15-33(16-13-23)28(35)36-29(2,3)4/h5-12,14,17,19H,13,15-16,18H2,1-4H3,(H,32,34)
InChIKeyPPTMYLPNMKBQIN-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.66
Rot. Bonds5

About tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58447829) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID58447829
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Nametert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc(-c2ccc(CC(=O)Nc3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2)ccn1
InChIInChI=1S/C29H32N4O3/c1-20-17-24(11-14-30-20)22-7-5-21(6-8-22)18-27(34)32-25-9-10-26(31-19-25)23-12-15-33(16-13-23)28(35)36-29(2,3)4/h5-12,14,17,19H,13,15-16,18H2,1-4H3,(H,32,34)
InChIKeyPPTMYLPNMKBQIN-UHFFFAOYSA-N
XLogP5.66
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58447829) is tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cc(-c2ccc(CC(=O)Nc3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2)ccn1.
What is the InChIKey of tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PPTMYLPNMKBQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-20-17-24(11-14-30-20)22-7-5-21(6-8-22)18-27(34)32-25-9-10-26(31-19-25)23-12-15-33(16-13-23)28(35)36-29(2,3)4/h5-12,14,17,19H,13,15-16,18H2,1-4H3,(H,32,34).
What are the key properties of tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58447829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).