tert-butyl (1S,5R)-3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C25H32ClN5O2 — CID 163222830

IUPACtert-butyl (1S,5R)-3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(Cl)nc3c1CCN(Cc1ccccc1)C3)C2
InChIInChI=1S/C25H32ClN5O2/c1-25(2,3)33-24(32)31-18-9-10-19(31)15-30(14-18)22-20-11-12-29(13-17-7-5-4-6-8-17)16-21(20)27-23(26)28-22/h4-8,18-19H,9-16H2,1-3H3/t18-,19+
InChIKeyDKVNSHQBZKIUJV-KDURUIRLSA-N
MW470.02 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl (1S,5R)-3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 163222830) has the molecular formula C25H32ClN5O2 and a molecular weight of 470.02 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID163222830
Molecular FormulaC25H32ClN5O2
Molecular Weight470.02 g/mol
Exact Mass469.22
IUPAC Nametert-butyl (1S,5R)-3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(Cl)nc3c1CCN(Cc1ccccc1)C3)C2
InChIInChI=1S/C25H32ClN5O2/c1-25(2,3)33-24(32)31-18-9-10-19(31)15-30(14-18)22-20-11-12-29(13-17-7-5-4-6-8-17)16-21(20)27-23(26)28-22/h4-8,18-19H,9-16H2,1-3H3/t18-,19+
InChIKeyDKVNSHQBZKIUJV-KDURUIRLSA-N
XLogP4.28
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1S,5R)-3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 163222830) is tert-butyl (1S,5R)-3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(Cl)nc3c1CCN(Cc1ccccc1)C3)C2.
What is the InChIKey of tert-butyl (1S,5R)-3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DKVNSHQBZKIUJV-KDURUIRLSA-N. The full InChI is InChI=1S/C25H32ClN5O2/c1-25(2,3)33-24(32)31-18-9-10-19(31)15-30(14-18)22-20-11-12-29(13-17-7-5-4-6-8-17)16-21(20)27-23(26)28-22/h4-8,18-19H,9-16H2,1-3H3/t18-,19+.
What are the key properties of tert-butyl (1S,5R)-3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 470.02 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 163222830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).