2-[2-(dimethylamino)ethyl]-8-[4-(tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

C18H31N7O2 — CID 70706079

IUPAC2-[2-(dimethylamino)ethyl]-8-[4-(tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCN(C)CCN1CC2(CCCN(C(=O)CCCn3cnnn3)C2)CCC1=O
InChIInChI=1S/C18H31N7O2/c1-22(2)11-12-24-14-18(8-6-17(24)27)7-4-9-23(13-18)16(26)5-3-10-25-15-19-20-21-25/h15H,3-14H2,1-2H3
InChIKeyKMXVAVRKLCVPPZ-UHFFFAOYSA-N
MW377.49 g/mol
LogP0.25
Rot. Bonds7

About 2-[2-(dimethylamino)ethyl]-8-[4-(tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

2-[2-(dimethylamino)ethyl]-8-[4-(tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70706079) has the molecular formula C18H31N7O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-8-[4-(tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-8-[4-(tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70706079
Molecular FormulaC18H31N7O2
Molecular Weight377.49 g/mol
Exact Mass377.25
IUPAC Name2-[2-(dimethylamino)ethyl]-8-[4-(tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCN(C)CCN1CC2(CCCN(C(=O)CCCn3cnnn3)C2)CCC1=O
InChIInChI=1S/C18H31N7O2/c1-22(2)11-12-24-14-18(8-6-17(24)27)7-4-9-23(13-18)16(26)5-3-10-25-15-19-20-21-25/h15H,3-14H2,1-2H3
InChIKeyKMXVAVRKLCVPPZ-UHFFFAOYSA-N
XLogP0.25
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[4-(1H-tetrazol-1-yl)butanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56883971
2-(3-methylbutyl)-8-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70733758
2-allyl-9-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72864690
7-methyl-2-[4-(1H-tetrazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 56739421
1,9-dimethyl-4-[4-(1H-tetrazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.5]undecane
CID 56748844
2-(3-methylbutyl)-8-[3-(1H-tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70708593
2-butyl-8-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70740209
1-ethyl-4-(3-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4-piperidinyl}propanoyl)piperazine
CID 28133474
7-Methyl-2-[3-(tetrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 56746017
(4aS*,8aR*)-1-isobutyl-6-[4-(1H-tetrazol-1-yl)butanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56905611
1-(4-{[1-(1H-tetrazol-1-yl)cyclohexyl]carbonyl}piperazin-1-yl)ethanone
CID 60177854
ethyl 4-{[1-(1H-tetrazol-1-ylmethyl)cyclohexyl]acetyl}piperazine-1-carboxylate
CID 60178703

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-8-[4-(tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-8-[4-(tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 70706079) is 2-[2-(dimethylamino)ethyl]-8-[4-(tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-8-[4-(tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-8-[4-(tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one is CN(C)CCN1CC2(CCCN(C(=O)CCCn3cnnn3)C2)CCC1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-8-[4-(tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is KMXVAVRKLCVPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O2/c1-22(2)11-12-24-14-18(8-6-17(24)27)7-4-9-23(13-18)16(26)5-3-10-25-15-19-20-21-25/h15H,3-14H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-8-[4-(tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one?
2-[2-(dimethylamino)ethyl]-8-[4-(tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 377.49 g/mol, XLogP of 0.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-8-[4-(tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70706079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).