2-formyl-5-[1-[1-[4-[4-[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide

C55H69N9O7 — CID 167480546

IUPAC2-formyl-5-[1-[1-[4-[4-[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
SMILESCNC(=O)C(CCC=O)N(C)C(=O)c1cc(C2CCN(C3CCN(C(=O)N4CCC(N5CCC(C6CCNc7c(C=O)c(-c8ccc(Oc9ccccc9)cc8)nn76)CC5)CC4)CC3)CC2)ccc1C=O
InChIInChI=1S/C55H69N9O7/c1-56-53(68)50(9-6-34-65)59(2)54(69)47-35-41(10-11-42(47)36-66)38-17-26-60(27-18-38)43-21-30-62(31-22-43)55(70)63-32-23-44(24-33-63)61-28-19-39(20-29-61)49-16-25-57-52-48(37-67)51(58-64(49)52)40-12-14-46(15-13-40)71-45-7-4-3-5-8-45/h3-5,7-8,10-15,34-39,43-44,49-50,57H,6,9,16-33H2,1-2H3,(H,56,68)
InChIKeyUCNXRYLPSAKFTG-UHFFFAOYSA-N
MW968.21 g/mol
LogP7.13
Rot. Bonds15

About 2-formyl-5-[1-[1-[4-[4-[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide

2-formyl-5-[1-[1-[4-[4-[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (PubChem CID 167480546) has the molecular formula C55H69N9O7 and a molecular weight of 968.21 g/mol. Its IUPAC name is 2-formyl-5-[1-[1-[4-[4-[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.

Molecular Properties

Compound Name2-formyl-5-[1-[1-[4-[4-[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
PubChem CID167480546
Molecular FormulaC55H69N9O7
Molecular Weight968.21 g/mol
Exact Mass967.53
IUPAC Name2-formyl-5-[1-[1-[4-[4-[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
SMILESCNC(=O)C(CCC=O)N(C)C(=O)c1cc(C2CCN(C3CCN(C(=O)N4CCC(N5CCC(C6CCNc7c(C=O)c(-c8ccc(Oc9ccccc9)cc8)nn76)CC5)CC4)CC3)CC2)ccc1C=O
InChIInChI=1S/C55H69N9O7/c1-56-53(68)50(9-6-34-65)59(2)54(69)47-35-41(10-11-42(47)36-66)38-17-26-60(27-18-38)43-21-30-62(31-22-43)55(70)63-32-23-44(24-33-63)61-28-19-39(20-29-61)49-16-25-57-52-48(37-67)51(58-64(49)52)40-12-14-46(15-13-40)71-45-7-4-3-5-8-45/h3-5,7-8,10-15,34-39,43-44,49-50,57H,6,9,16-33H2,1-2H3,(H,56,68)
InChIKeyUCNXRYLPSAKFTG-UHFFFAOYSA-N
XLogP7.13
TPSA169.73 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.21
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-formyl-5-[1-[1-[4-[4-[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-formyl-5-[1-[1-[4-[4-[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The IUPAC name of 2-formyl-5-[1-[1-[4-[4-[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (CID 167480546) is 2-formyl-5-[1-[1-[4-[4-[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.
What is the SMILES notation for 2-formyl-5-[1-[1-[4-[4-[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The canonical SMILES for 2-formyl-5-[1-[1-[4-[4-[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide is CNC(=O)C(CCC=O)N(C)C(=O)c1cc(C2CCN(C3CCN(C(=O)N4CCC(N5CCC(C6CCNc7c(C=O)c(-c8ccc(Oc9ccccc9)cc8)nn76)CC5)CC4)CC3)CC2)ccc1C=O.
What is the InChIKey of 2-formyl-5-[1-[1-[4-[4-[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The InChIKey is UCNXRYLPSAKFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H69N9O7/c1-56-53(68)50(9-6-34-65)59(2)54(69)47-35-41(10-11-42(47)36-66)38-17-26-60(27-18-38)43-21-30-62(31-22-43)55(70)63-32-23-44(24-33-63)61-28-19-39(20-29-61)49-16-25-57-52-48(37-67)51(58-64(49)52)40-12-14-46(15-13-40)71-45-7-4-3-5-8-45/h3-5,7-8,10-15,34-39,43-44,49-50,57H,6,9,16-33H2,1-2H3,(H,56,68).
What are the key properties of 2-formyl-5-[1-[1-[4-[4-[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
2-formyl-5-[1-[1-[4-[4-[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide has a molecular weight of 968.21 g/mol, XLogP of 7.13, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-5-[1-[1-[4-[4-[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide is sourced from PubChem (CID 167480546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).