1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3,3a,7a-tetrahydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]piperidin-2-one

C27H35N5O4 — CID 147632864

IUPAC1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3,3a,7a-tetrahydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]piperidin-2-one
SMILESCC(C)NCCOC1=CC2CN(C(=O)c3cc4c(CN5CCCCC5=O)n[nH]c4cc3O)CC2C=C1
InChIInChI=1S/C27H35N5O4/c1-17(2)28-8-10-36-20-7-6-18-14-32(15-19(18)11-20)27(35)22-12-21-23(13-25(22)33)29-30-24(21)16-31-9-4-3-5-26(31)34/h6-7,11-13,17-19,28,33H,3-5,8-10,14-16H2,1-2H3,(H,29,30)
InChIKeyGGBBJKQVIKPWEW-UHFFFAOYSA-N
MW493.61 g/mol
LogP2.94
Rot. Bonds8

About 1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3,3a,7a-tetrahydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]piperidin-2-one

1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3,3a,7a-tetrahydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]piperidin-2-one (PubChem CID 147632864) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3,3a,7a-tetrahydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3,3a,7a-tetrahydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]piperidin-2-one
PubChem CID147632864
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3,3a,7a-tetrahydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]piperidin-2-one
SMILESCC(C)NCCOC1=CC2CN(C(=O)c3cc4c(CN5CCCCC5=O)n[nH]c4cc3O)CC2C=C1
InChIInChI=1S/C27H35N5O4/c1-17(2)28-8-10-36-20-7-6-18-14-32(15-19(18)11-20)27(35)22-12-21-23(13-25(22)33)29-30-24(21)16-31-9-4-3-5-26(31)34/h6-7,11-13,17-19,28,33H,3-5,8-10,14-16H2,1-2H3,(H,29,30)
InChIKeyGGBBJKQVIKPWEW-UHFFFAOYSA-N
XLogP2.94
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one
CID 140554861
1-[[5-(1,3-dihydroisoindole-2-carbonyl)-6-hydroxy-1H-indazol-3-yl]methyl]piperidin-2-one
CID 158135667
1-[[5-(5-bromo-1,3-dihydroisoindole-2-carbonyl)-6-hydroxy-1H-indazol-3-yl]methyl]piperidin-2-one
CID 158757357
1-[[6-hydroxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one
CID 162311413
N-[2-(dimethylamino)ethyl]-2-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazole-5-carbonyl]-1,3-dihydroisoindole-5-carboxamide
CID 140554892
[6-hydroxy-3-[(3-methylphenyl)methyl]-1H-indazol-5-yl]-pyrrolidin-1-ylmethanone
CID 154063847
[5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone
CID 140554838
1,3-dihydroisoindol-2-yl-[6-hydroxy-3-(methoxymethyl)-1H-indazol-5-yl]methanone
CID 140554893
[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 159037650
[3-(cyclopentylmethyl)-6-hydroxy-1H-indazol-5-yl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 140554930
(3-butyl-6-hydroxy-1H-indazol-5-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 173065697
1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]azepan-2-one
CID 2512402

Frequently Asked Questions

What is the IUPAC name of 1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3,3a,7a-tetrahydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]piperidin-2-one?
The IUPAC name of 1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3,3a,7a-tetrahydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]piperidin-2-one (CID 147632864) is 1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3,3a,7a-tetrahydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3,3a,7a-tetrahydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]piperidin-2-one?
The canonical SMILES for 1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3,3a,7a-tetrahydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]piperidin-2-one is CC(C)NCCOC1=CC2CN(C(=O)c3cc4c(CN5CCCCC5=O)n[nH]c4cc3O)CC2C=C1.
What is the InChIKey of 1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3,3a,7a-tetrahydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]piperidin-2-one?
The InChIKey is GGBBJKQVIKPWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-17(2)28-8-10-36-20-7-6-18-14-32(15-19(18)11-20)27(35)22-12-21-23(13-25(22)33)29-30-24(21)16-31-9-4-3-5-26(31)34/h6-7,11-13,17-19,28,33H,3-5,8-10,14-16H2,1-2H3,(H,29,30).
What are the key properties of 1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3,3a,7a-tetrahydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]piperidin-2-one?
1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3,3a,7a-tetrahydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]piperidin-2-one has a molecular weight of 493.61 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3,3a,7a-tetrahydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]piperidin-2-one is sourced from PubChem (CID 147632864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).