2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]ethylamino]acetic acid

C23H35N3O4 — CID 67519799

IUPAC2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]ethylamino]acetic acid
SMILESO=C(O)CNCCNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C23H35N3O4/c27-21(28)15-24-12-13-25-22(29)19-14-18-10-6-1-2-7-11-20(18)26(23(19)30)16-17-8-4-3-5-9-17/h14,17,24H,1-13,15-16H2,(H,25,29)(H,27,28)
InChIKeyFQWNARSICDEWND-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.49
Rot. Bonds8

About 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]ethylamino]acetic acid

2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]ethylamino]acetic acid (PubChem CID 67519799) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]ethylamino]acetic acid
PubChem CID67519799
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]ethylamino]acetic acid
SMILESO=C(O)CNCCNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C23H35N3O4/c27-21(28)15-24-12-13-25-22(29)19-14-18-10-6-1-2-7-11-20(18)26(23(19)30)16-17-8-4-3-5-9-17/h14,17,24H,1-13,15-16H2,(H,25,29)(H,27,28)
InChIKeyFQWNARSICDEWND-UHFFFAOYSA-N
XLogP2.49
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]ethylamino]acetic acid?
The IUPAC name of 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]ethylamino]acetic acid (CID 67519799) is 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]ethylamino]acetic acid.
What is the SMILES notation for 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]ethylamino]acetic acid?
The canonical SMILES for 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]ethylamino]acetic acid is O=C(O)CNCCNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2.
What is the InChIKey of 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]ethylamino]acetic acid?
The InChIKey is FQWNARSICDEWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c27-21(28)15-24-12-13-25-22(29)19-14-18-10-6-1-2-7-11-20(18)26(23(19)30)16-17-8-4-3-5-9-17/h14,17,24H,1-13,15-16H2,(H,25,29)(H,27,28).
What are the key properties of 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]ethylamino]acetic acid?
2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]ethylamino]acetic acid has a molecular weight of 417.55 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]ethylamino]acetic acid is sourced from PubChem (CID 67519799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).