[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate

C27H38N4O4 — CID 22828265

IUPAC[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate
SMILESCCCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C27H38N4O4/c1-2-3-4-5-13-25(32)35-21(20-31-26(33)22-10-6-7-11-23(22)27(31)34)19-29-15-17-30(18-16-29)24-12-8-9-14-28-24/h6-9,12,14,21-23H,2-5,10-11,13,15-20H2,1H3/t21?,22-,23+
InChIKeyFIOZPWCTDQJPIT-NOTZXAQLSA-N
MW482.63 g/mol
LogP3.04
Rot. Bonds11

About [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate

[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate (PubChem CID 22828265) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate.

Molecular Properties

Compound Name[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate
PubChem CID22828265
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Name[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate
SMILESCCCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C27H38N4O4/c1-2-3-4-5-13-25(32)35-21(20-31-26(33)22-10-6-7-11-23(22)27(31)34)19-29-15-17-30(18-16-29)24-12-8-9-14-28-24/h6-9,12,14,21-23H,2-5,10-11,13,15-20H2,1H3/t21?,22-,23+
InChIKeyFIOZPWCTDQJPIT-NOTZXAQLSA-N
XLogP3.04
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate with MolForge

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Related Compounds

[1-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] dodecanoate
CID 22828264
bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate
CID 6448275
[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate
CID 13304562
[1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate
CID 54502302
[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] tetradecanoate
CID 54535162
[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate
CID 54333508
(3aS,7aR)-2-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13304487
[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate
CID 13342960
but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] non-2-enoate
CID 70514159
(3aS,7aS)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92543665
methyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate
CID 6469766
[1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
CID 13304622

Frequently Asked Questions

What is the IUPAC name of [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate?
The IUPAC name of [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate (CID 22828265) is [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate.
What is the SMILES notation for [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate?
The canonical SMILES for [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate is CCCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate?
The InChIKey is FIOZPWCTDQJPIT-NOTZXAQLSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-2-3-4-5-13-25(32)35-21(20-31-26(33)22-10-6-7-11-23(22)27(31)34)19-29-15-17-30(18-16-29)24-12-8-9-14-28-24/h6-9,12,14,21-23H,2-5,10-11,13,15-20H2,1H3/t21?,22-,23+.
What are the key properties of [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate?
[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate has a molecular weight of 482.63 g/mol, XLogP of 3.04, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate is sourced from PubChem (CID 22828265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).