1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone

C16H21N5O3 — CID 131685379

IUPAC1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
SMILESO=C(c1cc[nH]c1)N1CCOCC2(CC(Cn3cnnc3)CO2)C1
InChIInChI=1S/C16H21N5O3/c22-15(14-1-2-17-6-14)21-3-4-23-10-16(9-21)5-13(8-24-16)7-20-11-18-19-12-20/h1-2,6,11-13,17H,3-5,7-10H2
InChIKeyOKAVFYAZTFASIN-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.55
Rot. Bonds3

About 1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone

1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone (PubChem CID 131685379) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone.

Molecular Properties

Compound Name1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
PubChem CID131685379
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
SMILESO=C(c1cc[nH]c1)N1CCOCC2(CC(Cn3cnnc3)CO2)C1
InChIInChI=1S/C16H21N5O3/c22-15(14-1-2-17-6-14)21-3-4-23-10-16(9-21)5-13(8-24-16)7-20-11-18-19-12-20/h1-2,6,11-13,17H,3-5,7-10H2
InChIKeyOKAVFYAZTFASIN-UHFFFAOYSA-N
XLogP0.55
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131642931
3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one
CID 131688667
7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131645137
(1-fluorocyclopropyl)-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131684175
4-pyridin-3-yl-8-(1H-pyrrole-3-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131689627
[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone
CID 134077601
7-[(4-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155841234
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(1H-pyrrol-3-yl)methanone
CID 110691096
1-[4-(pyridazine-4-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 131663115
[9-(cyclopropylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-(1H-pyrrol-3-yl)methanone
CID 131684230
1-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane-7-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid
CID 155869678
1-[(6S)-4-(pyridine-4-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97398463

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
The IUPAC name of 1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone (CID 131685379) is 1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone.
What is the SMILES notation for 1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
The canonical SMILES for 1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone is O=C(c1cc[nH]c1)N1CCOCC2(CC(Cn3cnnc3)CO2)C1.
What is the InChIKey of 1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
The InChIKey is OKAVFYAZTFASIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c22-15(14-1-2-17-6-14)21-3-4-23-10-16(9-21)5-13(8-24-16)7-20-11-18-19-12-20/h1-2,6,11-13,17H,3-5,7-10H2.
What are the key properties of 1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone has a molecular weight of 331.38 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone is sourced from PubChem (CID 131685379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).