2-amino-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one;dihydrochloride

C21H27Cl2N5O2 — CID 155940649

IUPAC2-amino-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one;dihydrochloride
SMILESCl.Cl.Nc1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C21H25N5O2.2ClH/c22-20-24-17-15(18(27)25-20)5-6-21(17)7-9-26(10-8-21)19(28)16-11-13-3-1-2-4-14(13)12-23-16;;/h1-4,16,23H,5-12H2,(H3,22,24,25,27);2*1H/t16-;;/m1../s1
InChIKeyBPNRUXKKJCBGQE-GGMCWBHBSA-N
MW452.39 g/mol
LogP1.72
Rot. Bonds1

About 2-amino-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one;dihydrochloride

2-amino-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one;dihydrochloride (PubChem CID 155940649) has the molecular formula C21H27Cl2N5O2 and a molecular weight of 452.39 g/mol. Its IUPAC name is 2-amino-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one;dihydrochloride
PubChem CID155940649
Molecular FormulaC21H27Cl2N5O2
Molecular Weight452.39 g/mol
Exact Mass451.15
IUPAC Name2-amino-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one;dihydrochloride
SMILESCl.Cl.Nc1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C21H25N5O2.2ClH/c22-20-24-17-15(18(27)25-20)5-6-21(17)7-9-26(10-8-21)19(28)16-11-13-3-1-2-4-14(13)12-23-16;;/h1-4,16,23H,5-12H2,(H3,22,24,25,27);2*1H/t16-;;/m1../s1
InChIKeyBPNRUXKKJCBGQE-GGMCWBHBSA-N
XLogP1.72
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-amino-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one;dihydrochloride with MolForge

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Related Compounds

2-amino-1'-(4,6-dimethylpyrimidine-5-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155497945
5-azaspiro[2.4]heptan-5-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 169157630
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
2-cyclopropyl-1'-(piperidine-2-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one;hydrochloride
CID 155937984
2-methyl-1'-[(2R,5R)-5-phenylpyrrolidine-2-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155498502
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 125118534
(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 146146589
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658
(4-methoxypiperidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119275336

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one;dihydrochloride?
The IUPAC name of 2-amino-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one;dihydrochloride (CID 155940649) is 2-amino-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one;dihydrochloride.
What is the SMILES notation for 2-amino-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one;dihydrochloride?
The canonical SMILES for 2-amino-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one;dihydrochloride is Cl.Cl.Nc1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)[C@H]2Cc3ccccc3CN2)CC1.
What is the InChIKey of 2-amino-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one;dihydrochloride?
The InChIKey is BPNRUXKKJCBGQE-GGMCWBHBSA-N. The full InChI is InChI=1S/C21H25N5O2.2ClH/c22-20-24-17-15(18(27)25-20)5-6-21(17)7-9-26(10-8-21)19(28)16-11-13-3-1-2-4-14(13)12-23-16;;/h1-4,16,23H,5-12H2,(H3,22,24,25,27);2*1H/t16-;;/m1../s1.
What are the key properties of 2-amino-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one;dihydrochloride?
2-amino-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one;dihydrochloride has a molecular weight of 452.39 g/mol, XLogP of 1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one;dihydrochloride is sourced from PubChem (CID 155940649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).