tert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate

C22H29N5O2 — CID 167080460

IUPACtert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ncnc3c2CCN(Cc2ccccc2)C3)C1
InChIInChI=1S/C22H29N5O2/c1-22(2,3)29-21(28)25-17-12-27(13-17)20-18-9-10-26(14-19(18)23-15-24-20)11-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,25,28)
InChIKeyDYOUDQBWOJVJEF-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate

tert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate (PubChem CID 167080460) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is tert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate
PubChem CID167080460
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Nametert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ncnc3c2CCN(Cc2ccccc2)C3)C1
InChIInChI=1S/C22H29N5O2/c1-22(2,3)29-21(28)25-17-12-27(13-17)20-18-9-10-26(14-19(18)23-15-24-20)11-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,25,28)
InChIKeyDYOUDQBWOJVJEF-UHFFFAOYSA-N
XLogP2.75
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate
CID 167080333
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499
tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate
CID 90708252
tert-butyl N-[(3S,6S)-1-benzyl-6-methylpiperidin-3-yl]carbamate
CID 95242183
tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 134325648
tert-butyl 4-[7-benzyl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134326031
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
tert-butyl 4-[7-benzyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 158570309
tert-butyl N-[(2S,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]carbamate
CID 92998286

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate (CID 167080460) is tert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(c2ncnc3c2CCN(Cc2ccccc2)C3)C1.
What is the InChIKey of tert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate?
The InChIKey is DYOUDQBWOJVJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-22(2,3)29-21(28)25-17-12-27(13-17)20-18-9-10-26(14-19(18)23-15-24-20)11-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate?
tert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate has a molecular weight of 395.51 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate is sourced from PubChem (CID 167080460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).