4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]naphthalen-2-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxamide

C44H49N9O7 — CID 171809779

IUPAC4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]naphthalen-2-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCn2c(C3CCOCC3)nc(-c3cccc4cc(N5CCN(C(=O)NCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)ccc34)c2C1
InChIInChI=1S/C44H49N9O7/c1-27(54)51-21-22-52-36(26-51)39(48-40(52)28-13-23-60-24-14-28)32-6-2-5-29-25-30(9-10-31(29)32)49-17-19-50(20-18-49)44(59)46-16-4-15-45-34-8-3-7-33-38(34)43(58)53(42(33)57)35-11-12-37(55)47-41(35)56/h2-3,5-10,25,28,35,45H,4,11-24,26H2,1H3,(H,46,59)(H,47,55,56)
InChIKeyUSKJDHKKXFSFFP-UHFFFAOYSA-N
MW815.93 g/mol
LogP3.69
Rot. Bonds9

About 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]naphthalen-2-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxamide

4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]naphthalen-2-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxamide (PubChem CID 171809779) has the molecular formula C44H49N9O7 and a molecular weight of 815.93 g/mol. Its IUPAC name is 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]naphthalen-2-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]naphthalen-2-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxamide
PubChem CID171809779
Molecular FormulaC44H49N9O7
Molecular Weight815.93 g/mol
Exact Mass815.38
IUPAC Name4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]naphthalen-2-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCn2c(C3CCOCC3)nc(-c3cccc4cc(N5CCN(C(=O)NCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)ccc34)c2C1
InChIInChI=1S/C44H49N9O7/c1-27(54)51-21-22-52-36(26-51)39(48-40(52)28-13-23-60-24-14-28)32-6-2-5-29-25-30(9-10-31(29)32)49-17-19-50(20-18-49)44(59)46-16-4-15-45-34-8-3-7-33-38(34)43(58)53(42(33)57)35-11-12-37(55)47-41(35)56/h2-3,5-10,25,28,35,45H,4,11-24,26H2,1H3,(H,46,59)(H,47,55,56)
InChIKeyUSKJDHKKXFSFFP-UHFFFAOYSA-N
XLogP3.69
TPSA178.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.93
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]naphthalen-2-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxamide with MolForge

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Related Compounds

4-[2-[5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]pyridine-2-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171808905
tert-butyl N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]carbamate
CID 138467204
4-[[6-[4-[4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172872808
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decylcarbamic acid
CID 155011882
5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]-N-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-enyl]pyridine-2-carboxamide
CID 171808894
3-[7-[5-[4-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]phenoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171809676
2-(azepan-1-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide
CID 166426463
1-[1-[3-(4-hydroxyphenyl)isoquinolin-8-yl]-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]ethanone;3-[3-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171809696
2-(2,6-dioxopiperidin-3-yl)-4-(6-oxoheptylamino)isoindole-1,3-dione;ethane
CID 170704031
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
CID 146411024
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
CID 156767386
2-(2,6-dioxopiperidin-3-yl)-4-[[8-[(3S)-3-methylmorpholin-4-yl]-8-oxooctyl]amino]isoindole-1,3-dione
CID 166426985

Frequently Asked Questions

What is the IUPAC name of 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]naphthalen-2-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxamide?
The IUPAC name of 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]naphthalen-2-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxamide (CID 171809779) is 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]naphthalen-2-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]naphthalen-2-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]naphthalen-2-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxamide is CC(=O)N1CCn2c(C3CCOCC3)nc(-c3cccc4cc(N5CCN(C(=O)NCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)ccc34)c2C1.
What is the InChIKey of 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]naphthalen-2-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxamide?
The InChIKey is USKJDHKKXFSFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N9O7/c1-27(54)51-21-22-52-36(26-51)39(48-40(52)28-13-23-60-24-14-28)32-6-2-5-29-25-30(9-10-31(29)32)49-17-19-50(20-18-49)44(59)46-16-4-15-45-34-8-3-7-33-38(34)43(58)53(42(33)57)35-11-12-37(55)47-41(35)56/h2-3,5-10,25,28,35,45H,4,11-24,26H2,1H3,(H,46,59)(H,47,55,56).
What are the key properties of 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]naphthalen-2-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxamide?
4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]naphthalen-2-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxamide has a molecular weight of 815.93 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]naphthalen-2-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxamide is sourced from PubChem (CID 171809779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).