(3S)-3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C51H64N10O5 — CID 157451133

About (3S)-3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 157451133) has the molecular formula C51H64N10O5 and a molecular weight of 897.14 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 157451133
• Molecular Formula: C51H64N10O5
• Molecular Weight: 897.14 g/mol
• Exact Mass: 896.51
• IUPAC Name: (3S)-3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(CCN5CCC(CC6CCN(c7ccc8c(c7)CN([C@H]7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C51H64N10O5/c1-33-43-31-53-45(54-48(43)61(39-5-3-4-6-39)51(66)47(33)34(2)62)29-38-7-8-41(30-52-38)59-25-23-57(24-26-59)22-21-56-17-13-35(14-18-56)27-36-15-19-58(20-16-36)40-9-10-42-37(28-40)32-60(50(42)65)44-11-12-46(63)55-49(44)64/h7-10,28,30-31,35-36,39,44H,3-6,11-27,29,32H2,1-2H3,(H,55,63,64)/t44-/m0/s1
• InChIKey: BSUXETFSCVVACH-SJARJILFSA-N
• XLogP: 5.31
• TPSA: 157.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.14
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 157451133) is (3S)-3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(CCN5CCC(CC6CCN(c7ccc8c(c7)CN([C@H]7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of (3S)-3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BSUXETFSCVVACH-SJARJILFSA-N. The full InChI is InChI=1S/C51H64N10O5/c1-33-43-31-53-45(54-48(43)61(39-5-3-4-6-39)51(66)47(33)34(2)62)29-38-7-8-41(30-52-38)59-25-23-57(24-26-59)22-21-56-17-13-35(14-18-56)27-36-15-19-58(20-16-36)40-9-10-42-37(28-40)32-60(50(42)65)44-11-12-46(63)55-49(44)64/h7-10,28,30-31,35-36,39,44H,3-6,11-27,29,32H2,1-2H3,(H,55,63,64)/t44-/m0/s1.

What are the key properties of (3S)-3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 897.14 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 157451133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).