1-[4-[2-(benzotriazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one

C19H25N5O3 — CID 131932589

IUPAC1-[4-[2-(benzotriazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CC1)CN(C(=O)Cn1nc3ccccc3n1)CCO2
InChIInChI=1S/C19H25N5O3/c1-2-17(25)22-9-7-19(8-10-22)14-23(11-12-27-19)18(26)13-24-20-15-5-3-4-6-16(15)21-24/h3-6H,2,7-14H2,1H3
InChIKeyCEIIXZCHBPPKFL-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.06
Rot. Bonds3

About 1-[4-[2-(benzotriazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one

1-[4-[2-(benzotriazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one (PubChem CID 131932589) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[4-[2-(benzotriazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(benzotriazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
PubChem CID131932589
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name1-[4-[2-(benzotriazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CC1)CN(C(=O)Cn1nc3ccccc3n1)CCO2
InChIInChI=1S/C19H25N5O3/c1-2-17(25)22-9-7-19(8-10-22)14-23(11-12-27-19)18(26)13-24-20-15-5-3-4-6-16(15)21-24/h3-6H,2,7-14H2,1H3
InChIKeyCEIIXZCHBPPKFL-UHFFFAOYSA-N
XLogP1.06
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzotriazol-2-yl)-1-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone
CID 95722302
2-methyl-1-[4-[2-(triazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pent-2-en-1-one
CID 154775940
8-[2-(benzotriazol-2-yl)acetyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118785152
2-(benzotriazol-2-yl)-1-piperazin-1-ylethanone
CID 83968777
1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 163313170
1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 138382516
1-[2-(1-oxa-9-azaspiro[4.6]undecan-9-yl)-2-oxoethyl]quinoxalin-2-one
CID 72919012
1-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-2-(3-chlorophenyl)ethanone
CID 134787981
N-[3-[4-[2-(4-hydroxyphenyl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-oxopropyl]acetamide
CID 134788616
1-[9-(3-methylcyclohexanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-(tetrazol-1-yl)ethanone
CID 167771813
N-[2-[9-(2-ethoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-oxoethyl]acetamide
CID 131906371
1-[4-(6-methylpyrazin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
CID 131891825

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(benzotriazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one?
The IUPAC name of 1-[4-[2-(benzotriazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one (CID 131932589) is 1-[4-[2-(benzotriazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(benzotriazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-(benzotriazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one is CCC(=O)N1CCC2(CC1)CN(C(=O)Cn1nc3ccccc3n1)CCO2.
What is the InChIKey of 1-[4-[2-(benzotriazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one?
The InChIKey is CEIIXZCHBPPKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-2-17(25)22-9-7-19(8-10-22)14-23(11-12-27-19)18(26)13-24-20-15-5-3-4-6-16(15)21-24/h3-6H,2,7-14H2,1H3.
What are the key properties of 1-[4-[2-(benzotriazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one?
1-[4-[2-(benzotriazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one has a molecular weight of 371.44 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(benzotriazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one is sourced from PubChem (CID 131932589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).