7-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C18H26N4O2 — CID 136661785

IUPAC7-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=C([C@@H]1CCCN2CCCC[C@H]12)N1CCc2nc[nH]c(=O)c2CC1
InChIInChI=1S/C18H26N4O2/c23-17-13-6-10-22(11-7-15(13)19-12-20-17)18(24)14-4-3-9-21-8-2-1-5-16(14)21/h12,14,16H,1-11H2,(H,19,20,23)/t14-,16-/m1/s1
InChIKeyQAEQGPJDLVSDQJ-GDBMZVCRSA-N
MW330.43 g/mol
LogP0.96
Rot. Bonds1

About 7-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136661785) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 7-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136661785
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name7-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=C([C@@H]1CCCN2CCCC[C@H]12)N1CCc2nc[nH]c(=O)c2CC1
InChIInChI=1S/C18H26N4O2/c23-17-13-6-10-22(11-7-15(13)19-12-20-17)18(24)14-4-3-9-21-8-2-1-5-16(14)21/h12,14,16H,1-11H2,(H,19,20,23)/t14-,16-/m1/s1
InChIKeyQAEQGPJDLVSDQJ-GDBMZVCRSA-N
XLogP0.96
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one with MolForge

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Related Compounds

N-[2-(6-hydroxy-4-pyrimidinyl)ethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide
CID 136262764
N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide
CID 136233446
6-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 136988503
7-[(1R,9aR)-octahydro-2H-quinolizin-1-ylcarbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136052627
7-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136100599
7-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136112972
2-amino-7-[(1R,9aR)-octahydro-2H-quinolizin-1-ylcarbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136164880
6-[(1'-methyl-1,4'-bipiperidin-3-yl)carbonyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 136988453
2-Methyl-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 137902654
7-{4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]non-2-yl]butanoyl}-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one dihydrochloride
CID 157012764
(1R,2S,8R,9S)-8-[(4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one hydrochloride
CID 168467414
(1R,2S,8R,9S)-8-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride
CID 171710683

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136661785) is 7-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=C([C@@H]1CCCN2CCCC[C@H]12)N1CCc2nc[nH]c(=O)c2CC1.
What is the InChIKey of 7-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is QAEQGPJDLVSDQJ-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H26N4O2/c23-17-13-6-10-22(11-7-15(13)19-12-20-17)18(24)14-4-3-9-21-8-2-1-5-16(14)21/h12,14,16H,1-11H2,(H,19,20,23)/t14-,16-/m1/s1.
What are the key properties of 7-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 330.43 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136661785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).