propan-2-yl 4-[[cyclopropyl-[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl]amino]piperidine-1-carboxylate

C27H36N4O3 — CID 68866719

IUPACpropan-2-yl 4-[[cyclopropyl-[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl]amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(NC(c2ccc(-c3ccc(C(=O)N(C)C)cc3)nc2)C2CC2)CC1
InChIInChI=1S/C27H36N4O3/c1-18(2)34-27(33)31-15-13-23(14-16-31)29-25(20-7-8-20)22-11-12-24(28-17-22)19-5-9-21(10-6-19)26(32)30(3)4/h5-6,9-12,17-18,20,23,25,29H,7-8,13-16H2,1-4H3
InChIKeyCSVZZLNTQGMSTP-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.50
Rot. Bonds7

About propan-2-yl 4-[[cyclopropyl-[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl]amino]piperidine-1-carboxylate

propan-2-yl 4-[[cyclopropyl-[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 68866719) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is propan-2-yl 4-[[cyclopropyl-[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[cyclopropyl-[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl]amino]piperidine-1-carboxylate
PubChem CID68866719
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Namepropan-2-yl 4-[[cyclopropyl-[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl]amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(NC(c2ccc(-c3ccc(C(=O)N(C)C)cc3)nc2)C2CC2)CC1
InChIInChI=1S/C27H36N4O3/c1-18(2)34-27(33)31-15-13-23(14-16-31)29-25(20-7-8-20)22-11-12-24(28-17-22)19-5-9-21(10-6-19)26(32)30(3)4/h5-6,9-12,17-18,20,23,25,29H,7-8,13-16H2,1-4H3
InChIKeyCSVZZLNTQGMSTP-UHFFFAOYSA-N
XLogP4.50
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-[[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 24996555
propan-2-yl 4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 59177825
tert-butyl 4-[[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate
CID 25100159
6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid
CID 71114203
propan-2-yl 4-[(1R)-1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate
CID 59177827
ethyl 4-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]piperidine-1-carboxylate
CID 84596951
CID 163623911
CID 163623911
propan-2-yl 4-[[6-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 24992753
propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 24993713
propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate
CID 59177766
N,N-dimethyl-6-[(1-propanoylpyrrolidin-3-yl)amino]pyridine-3-carboxamide
CID 133366737
propan-2-yl 4-(pentan-2-ylamino)piperidine-1-carboxylate
CID 142975132

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[cyclopropyl-[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[cyclopropyl-[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl]amino]piperidine-1-carboxylate (CID 68866719) is propan-2-yl 4-[[cyclopropyl-[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[cyclopropyl-[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[cyclopropyl-[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl]amino]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(NC(c2ccc(-c3ccc(C(=O)N(C)C)cc3)nc2)C2CC2)CC1.
What is the InChIKey of propan-2-yl 4-[[cyclopropyl-[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is CSVZZLNTQGMSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-18(2)34-27(33)31-15-13-23(14-16-31)29-25(20-7-8-20)22-11-12-24(28-17-22)19-5-9-21(10-6-19)26(32)30(3)4/h5-6,9-12,17-18,20,23,25,29H,7-8,13-16H2,1-4H3.
What are the key properties of propan-2-yl 4-[[cyclopropyl-[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
propan-2-yl 4-[[cyclopropyl-[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[cyclopropyl-[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 68866719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).