(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

C22H28N4O2 — CID 135885326

IUPAC(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
SMILESO=C1CCCC2=C1[C@H]([C@@H]1CC=CCC1)c1c(nc(N3CCCCC3)[nH]c1=O)N2
InChIInChI=1S/C22H28N4O2/c27-16-11-7-10-15-18(16)17(14-8-3-1-4-9-14)19-20(23-15)24-22(25-21(19)28)26-12-5-2-6-13-26/h1,3,14,17H,2,4-13H2,(H2,23,24,25,28)/t14-,17+/m1/s1
InChIKeyCAPVEHCSKDCDTB-PBHICJAKSA-N
MW380.49 g/mol
LogP3.63
Rot. Bonds2

About (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

(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 (PubChem CID 135885326) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135885326
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(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
SMILESO=C1CCCC2=C1[C@H]([C@@H]1CC=CCC1)c1c(nc(N3CCCCC3)[nH]c1=O)N2
InChIInChI=1S/C22H28N4O2/c27-16-11-7-10-15-18(16)17(14-8-3-1-4-9-14)19-20(23-15)24-22(25-21(19)28)26-12-5-2-6-13-26/h1,3,14,17H,2,4-13H2,(H2,23,24,25,28)/t14-,17+/m1/s1
InChIKeyCAPVEHCSKDCDTB-PBHICJAKSA-N
XLogP3.63
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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)-5-(2,4-dichlorophenyl)-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135904394
5-[4-(diethylamino)phenyl]-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135659227
(12R)-12-[(1S)-cyclohex-3-en-1-yl]-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 729178
2-morpholin-4-yl-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135659208
5-cyclohex-3-en-1-yl-2-piperidin-1-yl-3,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135659207
(5S)-5-(4-methoxyphenyl)-2-morpholin-4-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135895023
5-cyclohex-3-en-1-yl-2-(2-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135968621
4,7-dioxo-2-piperidin-1-yl-5-(4-propan-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135646697

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CCCC2=C1[C@H]([C@@H]1CC=CCC1)c1c(nc(N3CCCCC3)[nH]c1=O)N2.
What is the InChIKey of (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?
The InChIKey is CAPVEHCSKDCDTB-PBHICJAKSA-N. The full InChI is InChI=1S/C22H28N4O2/c27-16-11-7-10-15-18(16)17(14-8-3-1-4-9-14)19-20(23-15)24-22(25-21(19)28)26-12-5-2-6-13-26/h1,3,14,17H,2,4-13H2,(H2,23,24,25,28)/t14-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.49 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135885326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).