4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid

C25H28N2O5 — CID 172815162

IUPAC4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid
SMILESCc1cc(NC(=O)c2ccc(C(=O)O)cc2)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H28N2O5/c1-16-15-20(26-22(28)18-5-7-19(8-6-18)23(29)30)9-10-21(16)17-11-13-27(14-12-17)24(31)32-25(2,3)4/h5-11,15H,12-14H2,1-4H3,(H,26,28)(H,29,30)
InChIKeySSFGLDQPYWFXRO-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.97
Rot. Bonds4

About 4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid

4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid (PubChem CID 172815162) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid
PubChem CID172815162
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid
SMILESCc1cc(NC(=O)c2ccc(C(=O)O)cc2)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H28N2O5/c1-16-15-20(26-22(28)18-5-7-19(8-6-18)23(29)30)9-10-21(16)17-11-13-27(14-12-17)24(31)32-25(2,3)4/h5-11,15H,12-14H2,1-4H3,(H,26,28)(H,29,30)
InChIKeySSFGLDQPYWFXRO-UHFFFAOYSA-N
XLogP4.97
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165118897
tert-butyl 4-[4-[[4-[(E)-but-2-en-2-yl]-3-methylphenyl]carbamoyl]-2-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165118761
tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165118345
tert-butyl 4-[4-[[3,5-difluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165119216
tert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165118188
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-methoxyphenyl]carbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165119181
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 165117936
tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130211477
tert-butyl 4-[2-methyl-4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67199037
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-methylbenzamide
CID 165118340

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid (CID 172815162) is 4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid is Cc1cc(NC(=O)c2ccc(C(=O)O)cc2)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid?
The InChIKey is SSFGLDQPYWFXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-16-15-20(26-22(28)18-5-7-19(8-6-18)23(29)30)9-10-21(16)17-11-13-27(14-12-17)24(31)32-25(2,3)4/h5-11,15H,12-14H2,1-4H3,(H,26,28)(H,29,30).
What are the key properties of 4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid?
4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid has a molecular weight of 436.51 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 172815162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).