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

C26H34ClN5O2 — CID 170622155

IUPACtert-butyl 3-(7-benzyl-2-chloro-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1Cc2c(nc(Cl)nc2N2CC3CCC(C2)N3C(=O)OC(C)(C)C)CN1Cc1ccccc1
InChIInChI=1S/C26H34ClN5O2/c1-17-12-21-22(16-30(17)13-18-8-6-5-7-9-18)28-24(27)29-23(21)31-14-19-10-11-20(15-31)32(19)25(33)34-26(2,3)4/h5-9,17,19-20H,10-16H2,1-4H3
InChIKeyGDZIKPHALFIAFR-UHFFFAOYSA-N
MW484.04 g/mol
LogP4.66
Rot. Bonds3

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

tert-butyl 3-(7-benzyl-2-chloro-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170622155) has the molecular formula C26H34ClN5O2 and a molecular weight of 484.04 g/mol. Its IUPAC name is tert-butyl 3-(7-benzyl-2-chloro-6-methyl-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 3-(7-benzyl-2-chloro-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID170622155
Molecular FormulaC26H34ClN5O2
Molecular Weight484.04 g/mol
Exact Mass483.24
IUPAC Nametert-butyl 3-(7-benzyl-2-chloro-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1Cc2c(nc(Cl)nc2N2CC3CCC(C2)N3C(=O)OC(C)(C)C)CN1Cc1ccccc1
InChIInChI=1S/C26H34ClN5O2/c1-17-12-21-22(16-30(17)13-18-8-6-5-7-9-18)28-24(27)29-23(21)31-14-19-10-11-20(15-31)32(19)25(33)34-26(2,3)4/h5-9,17,19-20H,10-16H2,1-4H3
InChIKeyGDZIKPHALFIAFR-UHFFFAOYSA-N
XLogP4.66
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(7-benzyl-2-chloro-6-methyl-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 3-(7-benzyl-2-chloro-6-methyl-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 3-(7-benzyl-2-chloro-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170622155) is tert-butyl 3-(7-benzyl-2-chloro-6-methyl-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 3-(7-benzyl-2-chloro-6-methyl-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 3-(7-benzyl-2-chloro-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC1Cc2c(nc(Cl)nc2N2CC3CCC(C2)N3C(=O)OC(C)(C)C)CN1Cc1ccccc1.
What is the InChIKey of tert-butyl 3-(7-benzyl-2-chloro-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GDZIKPHALFIAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O2/c1-17-12-21-22(16-30(17)13-18-8-6-5-7-9-18)28-24(27)29-23(21)31-14-19-10-11-20(15-31)32(19)25(33)34-26(2,3)4/h5-9,17,19-20H,10-16H2,1-4H3.
What are the key properties of tert-butyl 3-(7-benzyl-2-chloro-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(7-benzyl-2-chloro-6-methyl-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 484.04 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-benzyl-2-chloro-6-methyl-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 170622155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).