propan-2-yl 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C22H24ClN5O4 — CID 88567430

IUPACpropan-2-yl 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILES[C-]#[N+]c1ccc(Nc2cc(OC3C4COCC3CN(C(=O)OC(C)C)C4)ncn2)c(Cl)c1
InChIInChI=1S/C22H24ClN5O4/c1-13(2)31-22(29)28-8-14-10-30-11-15(9-28)21(14)32-20-7-19(25-12-26-20)27-18-5-4-16(24-3)6-17(18)23/h4-7,12-15,21H,8-11H2,1-2H3,(H,25,26,27)
InChIKeyODPIJHFQSQKTLQ-UHFFFAOYSA-N
MW457.92 g/mol
LogP4.29
Rot. Bonds5

About propan-2-yl 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

propan-2-yl 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 88567430) has the molecular formula C22H24ClN5O4 and a molecular weight of 457.92 g/mol. Its IUPAC name is propan-2-yl 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID88567430
Molecular FormulaC22H24ClN5O4
Molecular Weight457.92 g/mol
Exact Mass457.15
IUPAC Namepropan-2-yl 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILES[C-]#[N+]c1ccc(Nc2cc(OC3C4COCC3CN(C(=O)OC(C)C)C4)ncn2)c(Cl)c1
InChIInChI=1S/C22H24ClN5O4/c1-13(2)31-22(29)28-8-14-10-30-11-15(9-28)21(14)32-20-7-19(25-12-26-20)27-18-5-4-16(24-3)6-17(18)23/h4-7,12-15,21H,8-11H2,1-2H3,(H,25,26,27)
InChIKeyODPIJHFQSQKTLQ-UHFFFAOYSA-N
XLogP4.29
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of propan-2-yl 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 88567430) is propan-2-yl 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for propan-2-yl 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for propan-2-yl 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is [C-]#[N+]c1ccc(Nc2cc(OC3C4COCC3CN(C(=O)OC(C)C)C4)ncn2)c(Cl)c1.
What is the InChIKey of propan-2-yl 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is ODPIJHFQSQKTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O4/c1-13(2)31-22(29)28-8-14-10-30-11-15(9-28)21(14)32-20-7-19(25-12-26-20)27-18-5-4-16(24-3)6-17(18)23/h4-7,12-15,21H,8-11H2,1-2H3,(H,25,26,27).
What are the key properties of propan-2-yl 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
propan-2-yl 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 457.92 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 88567430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).