2-(cyclopropylmethyl)-4-hydroxy-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-1-one

C19H29N5O3 — CID 171910934

IUPAC2-(cyclopropylmethyl)-4-hydroxy-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C(CCCn1cncn1)N1CCC2(CC1)CC(O)CN(CC1CC1)C2=O
InChIInChI=1S/C19H29N5O3/c25-16-10-19(18(27)23(12-16)11-15-3-4-15)5-8-22(9-6-19)17(26)2-1-7-24-14-20-13-21-24/h13-16,25H,1-12H2
InChIKeyTWSSXDCBKVBVOL-UHFFFAOYSA-N
MW375.47 g/mol
LogP0.67
Rot. Bonds6

About 2-(cyclopropylmethyl)-4-hydroxy-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-1-one

2-(cyclopropylmethyl)-4-hydroxy-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 171910934) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-4-hydroxy-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-4-hydroxy-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID171910934
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name2-(cyclopropylmethyl)-4-hydroxy-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C(CCCn1cncn1)N1CCC2(CC1)CC(O)CN(CC1CC1)C2=O
InChIInChI=1S/C19H29N5O3/c25-16-10-19(18(27)23(12-16)11-15-3-4-15)5-8-22(9-6-19)17(26)2-1-7-24-14-20-13-21-24/h13-16,25H,1-12H2
InChIKeyTWSSXDCBKVBVOL-UHFFFAOYSA-N
XLogP0.67
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72866575
(5S)-7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97122045
2-(cyclopropylmethyl)-4-hydroxy-9-(1,2-thiazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 171915518
1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 154564757
(5R)-7-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97146998
1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70734448
1-(4-pyrimidin-2-yloxypiperidin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 131897012
1-(3-hydroxypyrrolidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 62916903
formic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 166597986
1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;hydrochloride
CID 171317206
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775
3-(2-ethylbutyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70740333

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-4-hydroxy-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-(cyclopropylmethyl)-4-hydroxy-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 171910934) is 2-(cyclopropylmethyl)-4-hydroxy-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-4-hydroxy-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-(cyclopropylmethyl)-4-hydroxy-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-1-one is O=C(CCCn1cncn1)N1CCC2(CC1)CC(O)CN(CC1CC1)C2=O.
What is the InChIKey of 2-(cyclopropylmethyl)-4-hydroxy-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is TWSSXDCBKVBVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3/c25-16-10-19(18(27)23(12-16)11-15-3-4-15)5-8-22(9-6-19)17(26)2-1-7-24-14-20-13-21-24/h13-16,25H,1-12H2.
What are the key properties of 2-(cyclopropylmethyl)-4-hydroxy-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-1-one?
2-(cyclopropylmethyl)-4-hydroxy-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 375.47 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-4-hydroxy-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 171910934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).