1-(2-aminoacetyl)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,4-diazaspiro[4.5]decan-3-one

C25H35N5O3 — CID 102521840

IUPAC1-(2-aminoacetyl)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,4-diazaspiro[4.5]decan-3-one
SMILESCOc1cc(NC(C)CCCN2C(=O)CN(C(=O)CN)C23CCCCC3)c2ncccc2c1
InChIInChI=1S/C25H35N5O3/c1-18(28-21-15-20(33-2)14-19-9-6-12-27-24(19)21)8-7-13-29-23(32)17-30(22(31)16-26)25(29)10-4-3-5-11-25/h6,9,12,14-15,18,28H,3-5,7-8,10-11,13,16-17,26H2,1-2H3
InChIKeyXHXLJNVTRYOSHH-UHFFFAOYSA-N
MW453.59 g/mol
LogP3.11
Rot. Bonds8

About 1-(2-aminoacetyl)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,4-diazaspiro[4.5]decan-3-one

1-(2-aminoacetyl)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,4-diazaspiro[4.5]decan-3-one (PubChem CID 102521840) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-(2-aminoacetyl)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,4-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name1-(2-aminoacetyl)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,4-diazaspiro[4.5]decan-3-one
PubChem CID102521840
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name1-(2-aminoacetyl)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,4-diazaspiro[4.5]decan-3-one
SMILESCOc1cc(NC(C)CCCN2C(=O)CN(C(=O)CN)C23CCCCC3)c2ncccc2c1
InChIInChI=1S/C25H35N5O3/c1-18(28-21-15-20(33-2)14-19-9-6-12-27-24(19)21)8-7-13-29-23(32)17-30(22(31)16-26)25(29)10-4-3-5-11-25/h6,9,12,14-15,18,28H,3-5,7-8,10-11,13,16-17,26H2,1-2H3
InChIKeyXHXLJNVTRYOSHH-UHFFFAOYSA-N
XLogP3.11
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoacetyl)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,4-diazaspiro[4.5]decan-3-one?
The IUPAC name of 1-(2-aminoacetyl)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,4-diazaspiro[4.5]decan-3-one (CID 102521840) is 1-(2-aminoacetyl)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,4-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 1-(2-aminoacetyl)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,4-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 1-(2-aminoacetyl)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,4-diazaspiro[4.5]decan-3-one is COc1cc(NC(C)CCCN2C(=O)CN(C(=O)CN)C23CCCCC3)c2ncccc2c1.
What is the InChIKey of 1-(2-aminoacetyl)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,4-diazaspiro[4.5]decan-3-one?
The InChIKey is XHXLJNVTRYOSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-18(28-21-15-20(33-2)14-19-9-6-12-27-24(19)21)8-7-13-29-23(32)17-30(22(31)16-26)25(29)10-4-3-5-11-25/h6,9,12,14-15,18,28H,3-5,7-8,10-11,13,16-17,26H2,1-2H3.
What are the key properties of 1-(2-aminoacetyl)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,4-diazaspiro[4.5]decan-3-one?
1-(2-aminoacetyl)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,4-diazaspiro[4.5]decan-3-one has a molecular weight of 453.59 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoacetyl)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,4-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 102521840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).