2-methyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one

C20H21N7O2 — CID 155494990

IUPAC2-methyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIInChI=1S/C20H21N7O2/c1-13-22-17-16(18(28)23-13)6-7-20(17)8-10-26(11-9-20)19(29)14-2-4-15(5-3-14)27-12-21-24-25-27/h2-5,12H,6-11H2,1H3,(H,22,23,28)
InChIKeyOKWUVUCTAAFYPA-UHFFFAOYSA-N
MW391.44 g/mol
LogP1.17
Rot. Bonds2

About 2-methyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one

2-methyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (PubChem CID 155494990) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 2-methyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-methyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
PubChem CID155494990
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name2-methyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIInChI=1S/C20H21N7O2/c1-13-22-17-16(18(28)23-13)6-7-20(17)8-10-26(11-9-20)19(29)14-2-4-15(5-3-14)27-12-21-24-25-27/h2-5,12H,6-11H2,1H3,(H,22,23,28)
InChIKeyOKWUVUCTAAFYPA-UHFFFAOYSA-N
XLogP1.17
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1'-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155497083
1'-(2-chloro-4-fluorobenzoyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155501155
azocan-1-yl-[4-(tetrazol-1-yl)phenyl]methanone
CID 47006518
2-methyl-4-[(3S)-1-[4-(tetrazol-1-yl)benzoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136799295
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 28934963
2-amino-1'-(4,6-dimethylpyrimidine-5-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155497945
1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154816196
(4-methylsulfonylpiperazin-1-yl)-[4-(tetrazol-1-yl)phenyl]methanone
CID 28935289
4-[4-(tetrazol-1-yl)benzoyl]piperazin-2-one
CID 47111544
(4-methylphenyl)-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]methanone
CID 55956327
2-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-1'-carbonyl)benzonitrile
CID 155505007
1'-[4-(2-aminoethyl)benzoyl]-2-morpholin-4-ylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155508827

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The IUPAC name of 2-methyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (CID 155494990) is 2-methyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.
What is the SMILES notation for 2-methyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The canonical SMILES for 2-methyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is Cc1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)c2ccc(-n3cnnn3)cc2)CC1.
What is the InChIKey of 2-methyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The InChIKey is OKWUVUCTAAFYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-13-22-17-16(18(28)23-13)6-7-20(17)8-10-26(11-9-20)19(29)14-2-4-15(5-3-14)27-12-21-24-25-27/h2-5,12H,6-11H2,1H3,(H,22,23,28).
What are the key properties of 2-methyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
2-methyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one has a molecular weight of 391.44 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is sourced from PubChem (CID 155494990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).