1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone

C18H26N4O — CID 95291946

IUPAC1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
SMILESO=C(CN1CCc2cncnc2C1)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H26N4O/c23-18(22-8-3-5-14-4-1-2-6-17(14)22)12-21-9-7-15-10-19-13-20-16(15)11-21/h10,13-14,17H,1-9,11-12H2/t14-,17-/m0/s1
InChIKeyQLWRHFIRFQQZQP-YOEHRIQHSA-N
MW314.43 g/mol
LogP2.02
Rot. Bonds2

About 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone

1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone (PubChem CID 95291946) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
PubChem CID95291946
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
SMILESO=C(CN1CCc2cncnc2C1)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H26N4O/c23-18(22-8-3-5-14-4-1-2-6-17(14)22)12-21-9-7-15-10-19-13-20-16(15)11-21/h10,13-14,17H,1-9,11-12H2/t14-,17-/m0/s1
InChIKeyQLWRHFIRFQQZQP-YOEHRIQHSA-N
XLogP2.02
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone with MolForge

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Related Compounds

1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
CID 95285724
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
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1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone
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CID 9443378
2-(4-aminopiperidin-1-yl)-1-(2-cyclopentylpyrrolidin-1-yl)ethanone
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CID 175795051
3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981584
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
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1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyrazol-1-ylethanone
CID 42886235
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 98763927

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone?
The IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone (CID 95291946) is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone?
The canonical SMILES for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone is O=C(CN1CCc2cncnc2C1)N1CCC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone?
The InChIKey is QLWRHFIRFQQZQP-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H26N4O/c23-18(22-8-3-5-14-4-1-2-6-17(14)22)12-21-9-7-15-10-19-13-20-16(15)11-21/h10,13-14,17H,1-9,11-12H2/t14-,17-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone?
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone has a molecular weight of 314.43 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone is sourced from PubChem (CID 95291946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).