tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C28H35N5O4 — CID 163401141

IUPACtert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ncc(C2=CCN(C(=O)OCc3ccccc3)CC2)cn1
InChIInChI=1S/C28H35N5O4/c1-28(2,3)37-27(35)32-17-23-9-10-24(18-32)33(23)25-29-15-22(16-30-25)21-11-13-31(14-12-21)26(34)36-19-20-7-5-4-6-8-20/h4-8,11,15-16,23-24H,9-10,12-14,17-19H2,1-3H3
InChIKeyBUUKTXPKZQKSLU-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 163401141) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID163401141
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Nametert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ncc(C2=CCN(C(=O)OCc3ccccc3)CC2)cn1
InChIInChI=1S/C28H35N5O4/c1-28(2,3)37-27(35)32-17-23-9-10-24(18-32)33(23)25-29-15-22(16-30-25)21-11-13-31(14-12-21)26(34)36-19-20-7-5-4-6-8-20/h4-8,11,15-16,23-24H,9-10,12-14,17-19H2,1-3H3
InChIKeyBUUKTXPKZQKSLU-UHFFFAOYSA-N
XLogP4.49
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58940751
tert-butyl 4-[2-[4-[3-amino-6-(2-phenylmethoxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167110025
tert-butyl 2-(1-phenylmethoxycarbonylazetidin-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 151124795
benzyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90182373
tert-butyl 4-(5-fluoro-3-phenylmethoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170972814
tert-butyl 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142740284
benzyl 4-(3-fluoro-5-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163734698
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-[2-[2-[6-ethyl-4-[(3Z)-1,1,4-triamino-4-(2-phenylmethoxyphenyl)buta-1,3-dien-2-yl]piperazin-2-yl]ethyl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155739284
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate
CID 166077698

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 163401141) is tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ncc(C2=CCN(C(=O)OCc3ccccc3)CC2)cn1.
What is the InChIKey of tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is BUUKTXPKZQKSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-28(2,3)37-27(35)32-17-23-9-10-24(18-32)33(23)25-29-15-22(16-30-25)21-11-13-31(14-12-21)26(34)36-19-20-7-5-4-6-8-20/h4-8,11,15-16,23-24H,9-10,12-14,17-19H2,1-3H3.
What are the key properties of tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 163401141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).