N-[4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide

C31H41N5O3 — CID 50903231

IUPACN-[4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide
SMILESCC(=O)NC1C(C)C2CC1C1C(=O)N(C[C@H]3CCC[C@@H]3CN3CCC(c4[nH]nc5ccccc45)CC3)C(=O)C21
InChIInChI=1S/C31H41N5O3/c1-17-23-14-24(28(17)32-18(2)37)27-26(23)30(38)36(31(27)39)16-21-7-5-6-20(21)15-35-12-10-19(11-13-35)29-22-8-3-4-9-25(22)33-34-29/h3-4,8-9,17,19-21,23-24,26-28H,5-7,10-16H2,1-2H3,(H,32,37)(H,33,34)/t17?,20-,21-,23?,24?,26?,27?,28?/m1/s1
InChIKeyIFBLIMIVTILTAE-IMBAXKRMSA-N
MW531.70 g/mol
LogP3.55
Rot. Bonds6

About N-[4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide

N-[4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide (PubChem CID 50903231) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is N-[4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide
PubChem CID50903231
Molecular FormulaC31H41N5O3
Molecular Weight531.70 g/mol
Exact Mass531.32
IUPAC NameN-[4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide
SMILESCC(=O)NC1C(C)C2CC1C1C(=O)N(C[C@H]3CCC[C@@H]3CN3CCC(c4[nH]nc5ccccc45)CC3)C(=O)C21
InChIInChI=1S/C31H41N5O3/c1-17-23-14-24(28(17)32-18(2)37)27-26(23)30(38)36(31(27)39)16-21-7-5-6-20(21)15-35-12-10-19(11-13-35)29-22-8-3-4-9-25(22)33-34-29/h3-4,8-9,17,19-21,23-24,26-28H,5-7,10-16H2,1-2H3,(H,32,37)(H,33,34)/t17?,20-,21-,23?,24?,26?,27?,28?/m1/s1
InChIKeyIFBLIMIVTILTAE-IMBAXKRMSA-N
XLogP3.55
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide?
The IUPAC name of N-[4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide (CID 50903231) is N-[4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide.
What is the SMILES notation for N-[4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide?
The canonical SMILES for N-[4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide is CC(=O)NC1C(C)C2CC1C1C(=O)N(C[C@H]3CCC[C@@H]3CN3CCC(c4[nH]nc5ccccc45)CC3)C(=O)C21.
What is the InChIKey of N-[4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide?
The InChIKey is IFBLIMIVTILTAE-IMBAXKRMSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-17-23-14-24(28(17)32-18(2)37)27-26(23)30(38)36(31(27)39)16-21-7-5-6-20(21)15-35-12-10-19(11-13-35)29-22-8-3-4-9-25(22)33-34-29/h3-4,8-9,17,19-21,23-24,26-28H,5-7,10-16H2,1-2H3,(H,32,37)(H,33,34)/t17?,20-,21-,23?,24?,26?,27?,28?/m1/s1.
What are the key properties of N-[4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide?
N-[4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide has a molecular weight of 531.70 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide is sourced from PubChem (CID 50903231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).