tert-butyl 3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]non-1-ene-9-carboxylate

C26H32ClN5O2 — CID 172578106

IUPACtert-butyl 3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]non-1-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2=CN(c3nc(Cl)nc4c3CCN(Cc3ccccc3)C4)CCC1CC2
InChIInChI=1S/C26H32ClN5O2/c1-26(2,3)34-25(33)32-19-9-10-20(32)16-31(14-11-19)23-21-12-13-30(15-18-7-5-4-6-8-18)17-22(21)28-24(27)29-23/h4-8,16,19H,9-15,17H2,1-3H3
InChIKeyCUQQTTKZBKLWNI-UHFFFAOYSA-N
MW482.03 g/mol
LogP5.14
Rot. Bonds3

About tert-butyl 3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]non-1-ene-9-carboxylate

tert-butyl 3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]non-1-ene-9-carboxylate (PubChem CID 172578106) has the molecular formula C26H32ClN5O2 and a molecular weight of 482.03 g/mol. Its IUPAC name is tert-butyl 3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]non-1-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]non-1-ene-9-carboxylate
PubChem CID172578106
Molecular FormulaC26H32ClN5O2
Molecular Weight482.03 g/mol
Exact Mass481.22
IUPAC Nametert-butyl 3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]non-1-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2=CN(c3nc(Cl)nc4c3CCN(Cc3ccccc3)C4)CCC1CC2
InChIInChI=1S/C26H32ClN5O2/c1-26(2,3)34-25(33)32-19-9-10-20(32)16-31(14-11-19)23-21-12-13-30(15-18-7-5-4-6-8-18)17-22(21)28-24(27)29-23/h4-8,16,19H,9-15,17H2,1-3H3
InChIKeyCUQQTTKZBKLWNI-UHFFFAOYSA-N
XLogP5.14
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.03
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]non-1-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]non-1-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]non-1-ene-9-carboxylate (CID 172578106) is tert-butyl 3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]non-1-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]non-1-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]non-1-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2=CN(c3nc(Cl)nc4c3CCN(Cc3ccccc3)C4)CCC1CC2.
What is the InChIKey of tert-butyl 3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]non-1-ene-9-carboxylate?
The InChIKey is CUQQTTKZBKLWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O2/c1-26(2,3)34-25(33)32-19-9-10-20(32)16-31(14-11-19)23-21-12-13-30(15-18-7-5-4-6-8-18)17-22(21)28-24(27)29-23/h4-8,16,19H,9-15,17H2,1-3H3.
What are the key properties of tert-butyl 3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]non-1-ene-9-carboxylate?
tert-butyl 3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]non-1-ene-9-carboxylate has a molecular weight of 482.03 g/mol, XLogP of 5.14, 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-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]non-1-ene-9-carboxylate is sourced from PubChem (CID 172578106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).