(5R)-5-(2,4-dichlorophenyl)-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C22H22Cl2N4O2 — CID 135904394

IUPAC(5R)-5-(2,4-dichlorophenyl)-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1Cl)c1c(nc(N3CCCCC3)[nH]c1=O)N2
InChIInChI=1S/C22H22Cl2N4O2/c23-12-7-8-13(14(24)11-12)17-18-15(5-4-6-16(18)29)25-20-19(17)21(30)27-22(26-20)28-9-2-1-3-10-28/h7-8,11,17H,1-6,9-10H2,(H2,25,26,27,30)/t17-/m1/s1
InChIKeyNDDAMUAEULNYRF-QGZVFWFLSA-N
MW445.35 g/mol
LogP4.63
Rot. Bonds2

About (5R)-5-(2,4-dichlorophenyl)-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

(5R)-5-(2,4-dichlorophenyl)-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135904394) has the molecular formula C22H22Cl2N4O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is (5R)-5-(2,4-dichlorophenyl)-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5R)-5-(2,4-dichlorophenyl)-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135904394
Molecular FormulaC22H22Cl2N4O2
Molecular Weight445.35 g/mol
Exact Mass444.11
IUPAC Name(5R)-5-(2,4-dichlorophenyl)-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1Cl)c1c(nc(N3CCCCC3)[nH]c1=O)N2
InChIInChI=1S/C22H22Cl2N4O2/c23-12-7-8-13(14(24)11-12)17-18-15(5-4-6-16(18)29)25-20-19(17)21(30)27-22(26-20)28-9-2-1-3-10-28/h7-8,11,17H,1-6,9-10H2,(H2,25,26,27,30)/t17-/m1/s1
InChIKeyNDDAMUAEULNYRF-QGZVFWFLSA-N
XLogP4.63
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R)-5-(2,4-dichlorophenyl)-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

(5S)-5-naphthalen-1-yl-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135885322
(5R)-5-naphthalen-1-yl-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135885321
5-naphthalen-1-yl-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135659234
(5R)-2-piperidin-1-yl-5-pyridin-4-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135904412
(5R)-4-amino-5-(2,4-dichlorophenyl)-2-morpholin-4-yl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-6-one
CID 29102236
5-[4-(diethylamino)phenyl]-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135659227
2-morpholin-4-yl-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135659208
(5S)-5-[(1S)-cyclohex-3-en-1-yl]-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135885326
(5S)-5-(4-methoxyphenyl)-2-morpholin-4-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135895023
2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135629407
(5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137222470
(5R)-N-(2,5-dichlorophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135886007

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2,4-dichlorophenyl)-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (5R)-5-(2,4-dichlorophenyl)-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135904394) is (5R)-5-(2,4-dichlorophenyl)-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5R)-5-(2,4-dichlorophenyl)-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5R)-5-(2,4-dichlorophenyl)-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1Cl)c1c(nc(N3CCCCC3)[nH]c1=O)N2.
What is the InChIKey of (5R)-5-(2,4-dichlorophenyl)-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is NDDAMUAEULNYRF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2/c23-12-7-8-13(14(24)11-12)17-18-15(5-4-6-16(18)29)25-20-19(17)21(30)27-22(26-20)28-9-2-1-3-10-28/h7-8,11,17H,1-6,9-10H2,(H2,25,26,27,30)/t17-/m1/s1.
What are the key properties of (5R)-5-(2,4-dichlorophenyl)-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
(5R)-5-(2,4-dichlorophenyl)-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 445.35 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2,4-dichlorophenyl)-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135904394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).