methyl 1-[2-[(4-chloro-2-pyridinyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-2-methylpyrrolidine-2-carboxylate

C22H23ClN4O5 — CID 121282837

IUPACmethyl 1-[2-[(4-chloro-2-pyridinyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CCCN1C(=O)c1cc(OC)c2oc(NCc3cc(Cl)ccn3)nc2c1
InChIInChI=1S/C22H23ClN4O5/c1-22(20(29)31-3)6-4-8-27(22)19(28)13-9-16-18(17(10-13)30-2)32-21(26-16)25-12-15-11-14(23)5-7-24-15/h5,7,9-11H,4,6,8,12H2,1-3H3,(H,25,26)
InChIKeyMQIHOSSBSXCXBS-UHFFFAOYSA-N
MW458.90 g/mol
LogP3.66
Rot. Bonds6

About methyl 1-[2-[(4-chloro-2-pyridinyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-2-methylpyrrolidine-2-carboxylate

methyl 1-[2-[(4-chloro-2-pyridinyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-2-methylpyrrolidine-2-carboxylate (PubChem CID 121282837) has the molecular formula C22H23ClN4O5 and a molecular weight of 458.90 g/mol. Its IUPAC name is methyl 1-[2-[(4-chloro-2-pyridinyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(4-chloro-2-pyridinyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-2-methylpyrrolidine-2-carboxylate
PubChem CID121282837
Molecular FormulaC22H23ClN4O5
Molecular Weight458.90 g/mol
Exact Mass458.14
IUPAC Namemethyl 1-[2-[(4-chloro-2-pyridinyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CCCN1C(=O)c1cc(OC)c2oc(NCc3cc(Cl)ccn3)nc2c1
InChIInChI=1S/C22H23ClN4O5/c1-22(20(29)31-3)6-4-8-27(22)19(28)13-9-16-18(17(10-13)30-2)32-21(26-16)25-12-15-11-14(23)5-7-24-15/h5,7,9-11H,4,6,8,12H2,1-3H3,(H,25,26)
InChIKeyMQIHOSSBSXCXBS-UHFFFAOYSA-N
XLogP3.66
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(4-chloro-2-pyridinyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-2-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-[(4-chloro-2-pyridinyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-2-methylpyrrolidine-2-carboxylate (CID 121282837) is methyl 1-[2-[(4-chloro-2-pyridinyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-2-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[(4-chloro-2-pyridinyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-2-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-[(4-chloro-2-pyridinyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-2-methylpyrrolidine-2-carboxylate is COC(=O)C1(C)CCCN1C(=O)c1cc(OC)c2oc(NCc3cc(Cl)ccn3)nc2c1.
What is the InChIKey of methyl 1-[2-[(4-chloro-2-pyridinyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-2-methylpyrrolidine-2-carboxylate?
The InChIKey is MQIHOSSBSXCXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5/c1-22(20(29)31-3)6-4-8-27(22)19(28)13-9-16-18(17(10-13)30-2)32-21(26-16)25-12-15-11-14(23)5-7-24-15/h5,7,9-11H,4,6,8,12H2,1-3H3,(H,25,26).
What are the key properties of methyl 1-[2-[(4-chloro-2-pyridinyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-2-methylpyrrolidine-2-carboxylate?
methyl 1-[2-[(4-chloro-2-pyridinyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-2-methylpyrrolidine-2-carboxylate has a molecular weight of 458.90 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(4-chloro-2-pyridinyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 121282837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).