methyl 2-[3-[5-[(2-hydrazinyl-2-oxoacetyl)amino]-2-pyridinyl]spiro[5.5]undecan-9-yl]acetate

C21H30N4O4 — CID 118275490

IUPACmethyl 2-[3-[5-[(2-hydrazinyl-2-oxoacetyl)amino]-2-pyridinyl]spiro[5.5]undecan-9-yl]acetate
SMILESCOC(=O)CC1CCC2(CC1)CCC(c1ccc(NC(=O)C(=O)NN)cn1)CC2
InChIInChI=1S/C21H30N4O4/c1-29-18(26)12-14-4-8-21(9-5-14)10-6-15(7-11-21)17-3-2-16(13-23-17)24-19(27)20(28)25-22/h2-3,13-15H,4-12,22H2,1H3,(H,24,27)(H,25,28)
InChIKeyQEGNYHHPWUPXSK-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.41
Rot. Bonds4

About methyl 2-[3-[5-[(2-hydrazinyl-2-oxoacetyl)amino]-2-pyridinyl]spiro[5.5]undecan-9-yl]acetate

methyl 2-[3-[5-[(2-hydrazinyl-2-oxoacetyl)amino]-2-pyridinyl]spiro[5.5]undecan-9-yl]acetate (PubChem CID 118275490) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is methyl 2-[3-[5-[(2-hydrazinyl-2-oxoacetyl)amino]-2-pyridinyl]spiro[5.5]undecan-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[5-[(2-hydrazinyl-2-oxoacetyl)amino]-2-pyridinyl]spiro[5.5]undecan-9-yl]acetate
PubChem CID118275490
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Namemethyl 2-[3-[5-[(2-hydrazinyl-2-oxoacetyl)amino]-2-pyridinyl]spiro[5.5]undecan-9-yl]acetate
SMILESCOC(=O)CC1CCC2(CC1)CCC(c1ccc(NC(=O)C(=O)NN)cn1)CC2
InChIInChI=1S/C21H30N4O4/c1-29-18(26)12-14-4-8-21(9-5-14)10-6-15(7-11-21)17-3-2-16(13-23-17)24-19(27)20(28)25-22/h2-3,13-15H,4-12,22H2,1H3,(H,24,27)(H,25,28)
InChIKeyQEGNYHHPWUPXSK-UHFFFAOYSA-N
XLogP2.41
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[5-[(2-hydrazinyl-2-oxoacetyl)amino]-2-pyridinyl]spiro[5.5]undecan-9-yl]acetate?
The IUPAC name of methyl 2-[3-[5-[(2-hydrazinyl-2-oxoacetyl)amino]-2-pyridinyl]spiro[5.5]undecan-9-yl]acetate (CID 118275490) is methyl 2-[3-[5-[(2-hydrazinyl-2-oxoacetyl)amino]-2-pyridinyl]spiro[5.5]undecan-9-yl]acetate.
What is the SMILES notation for methyl 2-[3-[5-[(2-hydrazinyl-2-oxoacetyl)amino]-2-pyridinyl]spiro[5.5]undecan-9-yl]acetate?
The canonical SMILES for methyl 2-[3-[5-[(2-hydrazinyl-2-oxoacetyl)amino]-2-pyridinyl]spiro[5.5]undecan-9-yl]acetate is COC(=O)CC1CCC2(CC1)CCC(c1ccc(NC(=O)C(=O)NN)cn1)CC2.
What is the InChIKey of methyl 2-[3-[5-[(2-hydrazinyl-2-oxoacetyl)amino]-2-pyridinyl]spiro[5.5]undecan-9-yl]acetate?
The InChIKey is QEGNYHHPWUPXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-29-18(26)12-14-4-8-21(9-5-14)10-6-15(7-11-21)17-3-2-16(13-23-17)24-19(27)20(28)25-22/h2-3,13-15H,4-12,22H2,1H3,(H,24,27)(H,25,28).
What are the key properties of methyl 2-[3-[5-[(2-hydrazinyl-2-oxoacetyl)amino]-2-pyridinyl]spiro[5.5]undecan-9-yl]acetate?
methyl 2-[3-[5-[(2-hydrazinyl-2-oxoacetyl)amino]-2-pyridinyl]spiro[5.5]undecan-9-yl]acetate has a molecular weight of 402.50 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5-[(2-hydrazinyl-2-oxoacetyl)amino]-2-pyridinyl]spiro[5.5]undecan-9-yl]acetate is sourced from PubChem (CID 118275490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).