9-(1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one

C25H26N4O2 — CID 53259635

IUPAC9-(1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3nc4ccccc4o3)CC2)N1Cc1cccc2[nH]ccc12
InChIInChI=1S/C25H26N4O2/c30-23-9-4-11-25(29(23)17-18-5-3-7-20-19(18)10-14-26-20)12-15-28(16-13-25)24-27-21-6-1-2-8-22(21)31-24/h1-3,5-8,10,14,26H,4,9,11-13,15-17H2
InChIKeyUXTQDECOFADUAA-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.86
Rot. Bonds3

About 9-(1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one

9-(1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 53259635) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 9-(1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-(1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID53259635
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name9-(1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3nc4ccccc4o3)CC2)N1Cc1cccc2[nH]ccc12
InChIInChI=1S/C25H26N4O2/c30-23-9-4-11-25(29(23)17-18-5-3-7-20-19(18)10-14-26-20)12-15-28(16-13-25)24-27-21-6-1-2-8-22(21)31-24/h1-3,5-8,10,14,26H,4,9,11-13,15-17H2
InChIKeyUXTQDECOFADUAA-UHFFFAOYSA-N
XLogP4.86
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-(1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one (CID 53259635) is 9-(1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-(1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-(1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one is O=C1CCCC2(CCN(c3nc4ccccc4o3)CC2)N1Cc1cccc2[nH]ccc12.
What is the InChIKey of 9-(1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is UXTQDECOFADUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c30-23-9-4-11-25(29(23)17-18-5-3-7-20-19(18)10-14-26-20)12-15-28(16-13-25)24-27-21-6-1-2-8-22(21)31-24/h1-3,5-8,10,14,26H,4,9,11-13,15-17H2.
What are the key properties of 9-(1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one?
9-(1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 414.51 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 53259635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).