benzyl 9-[(2-methoxy-3-pyridinyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate

C23H29N3O4 — CID 134807667

IUPACbenzyl 9-[(2-methoxy-3-pyridinyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate
SMILESCOc1ncccc1CN1CCC2(CC1)COCCN2C(=O)OCc1ccccc1
InChIInChI=1S/C23H29N3O4/c1-28-21-20(8-5-11-24-21)16-25-12-9-23(10-13-25)18-29-15-14-26(23)22(27)30-17-19-6-3-2-4-7-19/h2-8,11H,9-10,12-18H2,1H3
InChIKeyRMEGJRVPCWEHKY-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.09
Rot. Bonds5

About benzyl 9-[(2-methoxy-3-pyridinyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate

benzyl 9-[(2-methoxy-3-pyridinyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate (PubChem CID 134807667) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is benzyl 9-[(2-methoxy-3-pyridinyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 9-[(2-methoxy-3-pyridinyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate
PubChem CID134807667
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Namebenzyl 9-[(2-methoxy-3-pyridinyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate
SMILESCOc1ncccc1CN1CCC2(CC1)COCCN2C(=O)OCc1ccccc1
InChIInChI=1S/C23H29N3O4/c1-28-21-20(8-5-11-24-21)16-25-12-9-23(10-13-25)18-29-15-14-26(23)22(27)30-17-19-6-3-2-4-7-19/h2-8,11H,9-10,12-18H2,1H3
InChIKeyRMEGJRVPCWEHKY-UHFFFAOYSA-N
XLogP3.09
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 9-[(2-methoxy-3-pyridinyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate?
The IUPAC name of benzyl 9-[(2-methoxy-3-pyridinyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate (CID 134807667) is benzyl 9-[(2-methoxy-3-pyridinyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate.
What is the SMILES notation for benzyl 9-[(2-methoxy-3-pyridinyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate?
The canonical SMILES for benzyl 9-[(2-methoxy-3-pyridinyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate is COc1ncccc1CN1CCC2(CC1)COCCN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 9-[(2-methoxy-3-pyridinyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate?
The InChIKey is RMEGJRVPCWEHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-28-21-20(8-5-11-24-21)16-25-12-9-23(10-13-25)18-29-15-14-26(23)22(27)30-17-19-6-3-2-4-7-19/h2-8,11H,9-10,12-18H2,1H3.
What are the key properties of benzyl 9-[(2-methoxy-3-pyridinyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate?
benzyl 9-[(2-methoxy-3-pyridinyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-[(2-methoxy-3-pyridinyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate is sourced from PubChem (CID 134807667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).