(2S)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-methyl-1,4-diazaspiro[4.6]undecan-3-one

C25H36N4O2 — CID 25032524

IUPAC(2S)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-methyl-1,4-diazaspiro[4.6]undecan-3-one
SMILESCOc1cc(NC(C)CCCN2C(=O)[C@H](C)NC23CCCCCC3)c2ncccc2c1
InChIInChI=1S/C25H36N4O2/c1-18(27-22-17-21(31-3)16-20-11-8-14-26-23(20)22)10-9-15-29-24(30)19(2)28-25(29)12-6-4-5-7-13-25/h8,11,14,16-19,27-28H,4-7,9-10,12-13,15H2,1-3H3/t18?,19-/m0/s1
InChIKeyZSKFKVKUKZEPNK-GGYWPGCISA-N
MW424.59 g/mol
LogP4.69
Rot. Bonds7

About (2S)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-methyl-1,4-diazaspiro[4.6]undecan-3-one

(2S)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-methyl-1,4-diazaspiro[4.6]undecan-3-one (PubChem CID 25032524) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is (2S)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-methyl-1,4-diazaspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name(2S)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-methyl-1,4-diazaspiro[4.6]undecan-3-one
PubChem CID25032524
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name(2S)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-methyl-1,4-diazaspiro[4.6]undecan-3-one
SMILESCOc1cc(NC(C)CCCN2C(=O)[C@H](C)NC23CCCCCC3)c2ncccc2c1
InChIInChI=1S/C25H36N4O2/c1-18(27-22-17-21(31-3)16-20-11-8-14-26-23(20)22)10-9-15-29-24(30)19(2)28-25(29)12-6-4-5-7-13-25/h8,11,14,16-19,27-28H,4-7,9-10,12-13,15H2,1-3H3/t18?,19-/m0/s1
InChIKeyZSKFKVKUKZEPNK-GGYWPGCISA-N
XLogP4.69
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-methyl-1,4-diazaspiro[4.6]undecan-3-one?
The IUPAC name of (2S)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-methyl-1,4-diazaspiro[4.6]undecan-3-one (CID 25032524) is (2S)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-methyl-1,4-diazaspiro[4.6]undecan-3-one.
What is the SMILES notation for (2S)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-methyl-1,4-diazaspiro[4.6]undecan-3-one?
The canonical SMILES for (2S)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-methyl-1,4-diazaspiro[4.6]undecan-3-one is COc1cc(NC(C)CCCN2C(=O)[C@H](C)NC23CCCCCC3)c2ncccc2c1.
What is the InChIKey of (2S)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-methyl-1,4-diazaspiro[4.6]undecan-3-one?
The InChIKey is ZSKFKVKUKZEPNK-GGYWPGCISA-N. The full InChI is InChI=1S/C25H36N4O2/c1-18(27-22-17-21(31-3)16-20-11-8-14-26-23(20)22)10-9-15-29-24(30)19(2)28-25(29)12-6-4-5-7-13-25/h8,11,14,16-19,27-28H,4-7,9-10,12-13,15H2,1-3H3/t18?,19-/m0/s1.
What are the key properties of (2S)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-methyl-1,4-diazaspiro[4.6]undecan-3-one?
(2S)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-methyl-1,4-diazaspiro[4.6]undecan-3-one has a molecular weight of 424.59 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-methyl-1,4-diazaspiro[4.6]undecan-3-one is sourced from PubChem (CID 25032524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).