N-[2-[[(2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-N-methylpyrrolidine-1-carboxamide

C34H48N6O3 — CID 70802089

IUPACN-[2-[[(2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-N-methylpyrrolidine-1-carboxamide
SMILESCC1CC2C(=O)N(CC3CCC[C@@H]3CN3CCC(c4[nH]nc5ccccc45)CC3)C(=O)C2CC1N(C)C(=O)N1CCCC1
InChIInChI=1S/C34H48N6O3/c1-22-18-27-28(19-30(22)37(2)34(43)39-14-5-6-15-39)33(42)40(32(27)41)21-25-9-7-8-24(25)20-38-16-12-23(13-17-38)31-26-10-3-4-11-29(26)35-36-31/h3-4,10-11,22-25,27-28,30H,5-9,12-21H2,1-2H3,(H,35,36)/t22?,24-,25?,27?,28?,30?/m1/s1
InChIKeyPRTJCYOFJIACJH-FWKBDAEDSA-N
MW588.80 g/mol
LogP4.71
Rot. Bonds6

About N-[2-[[(2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-N-methylpyrrolidine-1-carboxamide

N-[2-[[(2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-N-methylpyrrolidine-1-carboxamide (PubChem CID 70802089) has the molecular formula C34H48N6O3 and a molecular weight of 588.80 g/mol. Its IUPAC name is N-[2-[[(2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-N-methylpyrrolidine-1-carboxamide
PubChem CID70802089
Molecular FormulaC34H48N6O3
Molecular Weight588.80 g/mol
Exact Mass588.38
IUPAC NameN-[2-[[(2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-N-methylpyrrolidine-1-carboxamide
SMILESCC1CC2C(=O)N(CC3CCC[C@@H]3CN3CCC(c4[nH]nc5ccccc45)CC3)C(=O)C2CC1N(C)C(=O)N1CCCC1
InChIInChI=1S/C34H48N6O3/c1-22-18-27-28(19-30(22)37(2)34(43)39-14-5-6-15-39)33(42)40(32(27)41)21-25-9-7-8-24(25)20-38-16-12-23(13-17-38)31-26-10-3-4-11-29(26)35-36-31/h3-4,10-11,22-25,27-28,30H,5-9,12-21H2,1-2H3,(H,35,36)/t22?,24-,25?,27?,28?,30?/m1/s1
InChIKeyPRTJCYOFJIACJH-FWKBDAEDSA-N
XLogP4.71
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.80
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[[(2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-N-methylpyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of N-[2-[[(2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-N-methylpyrrolidine-1-carboxamide (CID 70802089) is N-[2-[[(2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-[[(2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-[[(2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-N-methylpyrrolidine-1-carboxamide is CC1CC2C(=O)N(CC3CCC[C@@H]3CN3CCC(c4[nH]nc5ccccc45)CC3)C(=O)C2CC1N(C)C(=O)N1CCCC1.
What is the InChIKey of N-[2-[[(2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-N-methylpyrrolidine-1-carboxamide?
The InChIKey is PRTJCYOFJIACJH-FWKBDAEDSA-N. The full InChI is InChI=1S/C34H48N6O3/c1-22-18-27-28(19-30(22)37(2)34(43)39-14-5-6-15-39)33(42)40(32(27)41)21-25-9-7-8-24(25)20-38-16-12-23(13-17-38)31-26-10-3-4-11-29(26)35-36-31/h3-4,10-11,22-25,27-28,30H,5-9,12-21H2,1-2H3,(H,35,36)/t22?,24-,25?,27?,28?,30?/m1/s1.
What are the key properties of N-[2-[[(2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-N-methylpyrrolidine-1-carboxamide?
N-[2-[[(2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-N-methylpyrrolidine-1-carboxamide has a molecular weight of 588.80 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 70802089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).