(9S)-9-[(E)-2-phenylethenyl]-3-piperidin-1-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione

C24H24N4O2 — CID 135928164

IUPAC(9S)-9-[(E)-2-phenylethenyl]-3-piperidin-1-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
SMILESO=C1C[C@@H](/C=C/c2ccccc2)Cc2c1cnc1nc(N3CCCCC3)[nH]c(=O)c21
InChIInChI=1S/C24H24N4O2/c29-20-14-17(10-9-16-7-3-1-4-8-16)13-18-19(20)15-25-22-21(18)23(30)27-24(26-22)28-11-5-2-6-12-28/h1,3-4,7-10,15,17H,2,5-6,11-14H2,(H,25,26,27,30)/b10-9+/t17-/m0/s1
InChIKeyJYSWZGFRBWCKAY-FVNWOWOISA-N
MW400.48 g/mol
LogP3.77
Rot. Bonds3

About (9S)-9-[(E)-2-phenylethenyl]-3-piperidin-1-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione

(9S)-9-[(E)-2-phenylethenyl]-3-piperidin-1-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione (PubChem CID 135928164) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is (9S)-9-[(E)-2-phenylethenyl]-3-piperidin-1-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione.

Molecular Properties

Compound Name(9S)-9-[(E)-2-phenylethenyl]-3-piperidin-1-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
PubChem CID135928164
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name(9S)-9-[(E)-2-phenylethenyl]-3-piperidin-1-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
SMILESO=C1C[C@@H](/C=C/c2ccccc2)Cc2c1cnc1nc(N3CCCCC3)[nH]c(=O)c21
InChIInChI=1S/C24H24N4O2/c29-20-14-17(10-9-16-7-3-1-4-8-16)13-18-19(20)15-25-22-21(18)23(30)27-24(26-22)28-11-5-2-6-12-28/h1,3-4,7-10,15,17H,2,5-6,11-14H2,(H,25,26,27,30)/b10-9+/t17-/m0/s1
InChIKeyJYSWZGFRBWCKAY-FVNWOWOISA-N
XLogP3.77
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-methyl-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135646723
(7R)-4-methyl-7-[(E)-2-phenylethenyl]-2-pyrrolidin-1-yl-7,8-dihydro-6H-quinazolin-5-one
CID 41063393
5-phenyl-2-piperidin-1-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135873029
5-(4-phenylphenyl)-2-piperidin-1-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135659156
(9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135904365
ethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate
CID 136827887
5-(2-chlorophenyl)-2-piperidin-1-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135630025
(7S)-2-[(2R)-2-methylpiperidin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one
CID 29109580
5-[(E)-2-(3-chlorophenyl)ethenyl]-2-piperidin-1-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135994722
(9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135881824
(7S)-4-methyl-7-[(E)-2-phenylethenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 40961426
2-piperidin-1-yl-5-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135994656

Frequently Asked Questions

What is the IUPAC name of (9S)-9-[(E)-2-phenylethenyl]-3-piperidin-1-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The IUPAC name of (9S)-9-[(E)-2-phenylethenyl]-3-piperidin-1-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione (CID 135928164) is (9S)-9-[(E)-2-phenylethenyl]-3-piperidin-1-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione.
What is the SMILES notation for (9S)-9-[(E)-2-phenylethenyl]-3-piperidin-1-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The canonical SMILES for (9S)-9-[(E)-2-phenylethenyl]-3-piperidin-1-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione is O=C1C[C@@H](/C=C/c2ccccc2)Cc2c1cnc1nc(N3CCCCC3)[nH]c(=O)c21.
What is the InChIKey of (9S)-9-[(E)-2-phenylethenyl]-3-piperidin-1-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The InChIKey is JYSWZGFRBWCKAY-FVNWOWOISA-N. The full InChI is InChI=1S/C24H24N4O2/c29-20-14-17(10-9-16-7-3-1-4-8-16)13-18-19(20)15-25-22-21(18)23(30)27-24(26-22)28-11-5-2-6-12-28/h1,3-4,7-10,15,17H,2,5-6,11-14H2,(H,25,26,27,30)/b10-9+/t17-/m0/s1.
What are the key properties of (9S)-9-[(E)-2-phenylethenyl]-3-piperidin-1-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
(9S)-9-[(E)-2-phenylethenyl]-3-piperidin-1-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione has a molecular weight of 400.48 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-[(E)-2-phenylethenyl]-3-piperidin-1-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione is sourced from PubChem (CID 135928164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).