tetrakis(carbon dioxide);6-cyclobutyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;bis(6-cyclopentyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one);6-(3-methylcyclobutyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one

C98H101N17O12 — CID 158357193

IUPACtetrakis(carbon dioxide);6-cyclobutyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;bis(6-cyclopentyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one);6-(3-methylcyclobutyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCC(C)n1ccnc1-c1cccc(N2Cc3ccc(C4CCCC4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(C4CCCC4)cc3C2=O)n1.CC(C)n1cnnc1-c1cccc(N2Cc3ccc(C4CCC4)cc3C2=O)n1.CC1CC(c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C(C)C)n2)C3)C1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/3C24H26N4O.C22H23N5O.4CO2/c1-15(2)27-10-9-25-23(27)21-5-4-6-22(26-21)28-14-18-8-7-17(13-20(18)24(28)29)19-11-16(3)12-19;2*1-16(2)27-13-12-25-23(27)21-8-5-9-22(26-21)28-15-19-11-10-18(14-20(19)24(28)29)17-6-3-4-7-17;1-14(2)27-13-23-25-21(27)19-7-4-8-20(24-19)26-12-17-10-9-16(15-5-3-6-15)11-18(17)22(26)28;4*2-1-3/h4-10,13,15-16,19H,11-12,14H2,1-3H3;2*5,8-14,16-17H,3-4,6-7,15H2,1-2H3;4,7-11,13-15H,3,5-6,12H2,1-2H3;;;;
InChIKeyGTAGEVHNQUUSNY-UHFFFAOYSA-N
MW1708.99 g/mol
LogP17.90
Rot. Bonds16

About tetrakis(carbon dioxide);6-cyclobutyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;bis(6-cyclopentyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one);6-(3-methylcyclobutyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one

tetrakis(carbon dioxide);6-cyclobutyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;bis(6-cyclopentyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one);6-(3-methylcyclobutyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 158357193) has the molecular formula C98H101N17O12 and a molecular weight of 1708.99 g/mol. Its IUPAC name is tetrakis(carbon dioxide);6-cyclobutyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;bis(6-cyclopentyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one);6-(3-methylcyclobutyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Nametetrakis(carbon dioxide);6-cyclobutyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;bis(6-cyclopentyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one);6-(3-methylcyclobutyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one
PubChem CID158357193
Molecular FormulaC98H101N17O12
Molecular Weight1708.99 g/mol
Exact Mass1707.78
IUPAC Nametetrakis(carbon dioxide);6-cyclobutyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;bis(6-cyclopentyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one);6-(3-methylcyclobutyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCC(C)n1ccnc1-c1cccc(N2Cc3ccc(C4CCCC4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(C4CCCC4)cc3C2=O)n1.CC(C)n1cnnc1-c1cccc(N2Cc3ccc(C4CCC4)cc3C2=O)n1.CC1CC(c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C(C)C)n2)C3)C1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/3C24H26N4O.C22H23N5O.4CO2/c1-15(2)27-10-9-25-23(27)21-5-4-6-22(26-21)28-14-18-8-7-17(13-20(18)24(28)29)19-11-16(3)12-19;2*1-16(2)27-13-12-25-23(27)21-8-5-9-22(26-21)28-15-19-11-10-18(14-20(19)24(28)29)17-6-3-4-7-17;1-14(2)27-13-23-25-21(27)19-7-4-8-20(24-19)26-12-17-10-9-16(15-5-3-6-15)11-18(17)22(26)28;4*2-1-3/h4-10,13,15-16,19H,11-12,14H2,1-3H3;2*5,8-14,16-17H,3-4,6-7,15H2,1-2H3;4,7-11,13-15H,3,5-6,12H2,1-2H3;;;;
InChIKeyGTAGEVHNQUUSNY-UHFFFAOYSA-N
XLogP17.90
TPSA353.53 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001708.99
LogP ≤ 517.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze tetrakis(carbon dioxide);6-cyclobutyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;bis(6-cyclopentyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one);6-(3-methylcyclobutyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrakis(carbon dioxide);6-cyclobutyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;bis(6-cyclopentyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one);6-(3-methylcyclobutyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of tetrakis(carbon dioxide);6-cyclobutyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;bis(6-cyclopentyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one);6-(3-methylcyclobutyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 158357193) is tetrakis(carbon dioxide);6-cyclobutyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;bis(6-cyclopentyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one);6-(3-methylcyclobutyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for tetrakis(carbon dioxide);6-cyclobutyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;bis(6-cyclopentyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one);6-(3-methylcyclobutyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for tetrakis(carbon dioxide);6-cyclobutyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;bis(6-cyclopentyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one);6-(3-methylcyclobutyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one is CC(C)n1ccnc1-c1cccc(N2Cc3ccc(C4CCCC4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(C4CCCC4)cc3C2=O)n1.CC(C)n1cnnc1-c1cccc(N2Cc3ccc(C4CCC4)cc3C2=O)n1.CC1CC(c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C(C)C)n2)C3)C1.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of tetrakis(carbon dioxide);6-cyclobutyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;bis(6-cyclopentyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one);6-(3-methylcyclobutyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is GTAGEVHNQUUSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H26N4O.C22H23N5O.4CO2/c1-15(2)27-10-9-25-23(27)21-5-4-6-22(26-21)28-14-18-8-7-17(13-20(18)24(28)29)19-11-16(3)12-19;2*1-16(2)27-13-12-25-23(27)21-8-5-9-22(26-21)28-15-19-11-10-18(14-20(19)24(28)29)17-6-3-4-7-17;1-14(2)27-13-23-25-21(27)19-7-4-8-20(24-19)26-12-17-10-9-16(15-5-3-6-15)11-18(17)22(26)28;4*2-1-3/h4-10,13,15-16,19H,11-12,14H2,1-3H3;2*5,8-14,16-17H,3-4,6-7,15H2,1-2H3;4,7-11,13-15H,3,5-6,12H2,1-2H3;;;;.
What are the key properties of tetrakis(carbon dioxide);6-cyclobutyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;bis(6-cyclopentyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one);6-(3-methylcyclobutyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one?
tetrakis(carbon dioxide);6-cyclobutyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;bis(6-cyclopentyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one);6-(3-methylcyclobutyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 1708.99 g/mol, XLogP of 17.90, 16 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(carbon dioxide);6-cyclobutyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;bis(6-cyclopentyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one);6-(3-methylcyclobutyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 158357193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).