N-[(5S,9R)-2,4-dioxo-7-(pyridin-4-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

C30H28N6O4 — CID 68897152

IUPACN-[(5S,9R)-2,4-dioxo-7-(pyridin-4-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCc1cc(COc2ccc(C(=O)N[C@@H]3CN(Cc4ccncc4)C[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIInChI=1S/C30H28N6O4/c1-19-14-22(24-4-2-3-5-25(24)32-19)17-40-23-8-6-21(7-9-23)27(37)33-26-16-36(15-20-10-12-31-13-11-20)18-30(26)28(38)34-29(39)35-30/h2-14,26H,15-18H2,1H3,(H,33,37)(H2,34,35,38,39)/t26-,30+/m1/s1
InChIKeyWWYYLZRKOWZJCA-VIZCGCQYSA-N
MW536.59 g/mol
LogP2.71
Rot. Bonds7

About N-[(5S,9R)-2,4-dioxo-7-(pyridin-4-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

N-[(5S,9R)-2,4-dioxo-7-(pyridin-4-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 68897152) has the molecular formula C30H28N6O4 and a molecular weight of 536.59 g/mol. Its IUPAC name is N-[(5S,9R)-2,4-dioxo-7-(pyridin-4-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

Molecular Properties

Compound NameN-[(5S,9R)-2,4-dioxo-7-(pyridin-4-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
PubChem CID68897152
Molecular FormulaC30H28N6O4
Molecular Weight536.59 g/mol
Exact Mass536.22
IUPAC NameN-[(5S,9R)-2,4-dioxo-7-(pyridin-4-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCc1cc(COc2ccc(C(=O)N[C@@H]3CN(Cc4ccncc4)C[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIInChI=1S/C30H28N6O4/c1-19-14-22(24-4-2-3-5-25(24)32-19)17-40-23-8-6-21(7-9-23)27(37)33-26-16-36(15-20-10-12-31-13-11-20)18-30(26)28(38)34-29(39)35-30/h2-14,26H,15-18H2,1H3,(H,33,37)(H2,34,35,38,39)/t26-,30+/m1/s1
InChIKeyWWYYLZRKOWZJCA-VIZCGCQYSA-N
XLogP2.71
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,9R)-2,4-dioxo-7-(pyridin-4-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The IUPAC name of N-[(5S,9R)-2,4-dioxo-7-(pyridin-4-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 68897152) is N-[(5S,9R)-2,4-dioxo-7-(pyridin-4-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.
What is the SMILES notation for N-[(5S,9R)-2,4-dioxo-7-(pyridin-4-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The canonical SMILES for N-[(5S,9R)-2,4-dioxo-7-(pyridin-4-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(Cc4ccncc4)C[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1.
What is the InChIKey of N-[(5S,9R)-2,4-dioxo-7-(pyridin-4-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The InChIKey is WWYYLZRKOWZJCA-VIZCGCQYSA-N. The full InChI is InChI=1S/C30H28N6O4/c1-19-14-22(24-4-2-3-5-25(24)32-19)17-40-23-8-6-21(7-9-23)27(37)33-26-16-36(15-20-10-12-31-13-11-20)18-30(26)28(38)34-29(39)35-30/h2-14,26H,15-18H2,1H3,(H,33,37)(H2,34,35,38,39)/t26-,30+/m1/s1.
What are the key properties of N-[(5S,9R)-2,4-dioxo-7-(pyridin-4-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
N-[(5S,9R)-2,4-dioxo-7-(pyridin-4-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 536.59 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,9R)-2,4-dioxo-7-(pyridin-4-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 68897152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).