2-[(3S)-1-[8-[[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C41H59N5O2 — CID 10439271

About 2-[(3S)-1-[8-[[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[(3S)-1-[8-[[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 10439271) has the molecular formula C41H59N5O2 and a molecular weight of 653.96 g/mol. Its IUPAC name is 2-[(3S)-1-[8-[[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: 2-[(3S)-1-[8-[[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
• PubChem CID: 10439271
• Molecular Formula: C41H59N5O2
• Molecular Weight: 653.96 g/mol
• Exact Mass: 653.47
• IUPAC Name: 2-[(3S)-1-[8-[[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
• SMILES: COc1cccnc1CN1CCC(N(CCCCCCCCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C(C)C)CC1
• InChI: InChI=1S/C41H59N5O2/c1-33(2)46(37-23-29-45(30-24-37)32-38-39(48-3)21-16-25-43-38)27-15-7-5-4-6-14-26-44-28-22-36(31-44)41(40(42)47,34-17-10-8-11-18-34)35-19-12-9-13-20-35/h8-13,16-21,25,33,36-37H,4-7,14-15,22-24,26-32H2,1-3H3,(H2,42,47)/t36-/m1/s1
• InChIKey: OGBBODTUDQJNEI-PSXMRANNSA-N
• XLogP: 6.90
• TPSA: 74.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.96
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[8-[[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The IUPAC name of 2-[(3S)-1-[8-[[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 10439271) is 2-[(3S)-1-[8-[[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

What is the SMILES notation for 2-[(3S)-1-[8-[[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The canonical SMILES for 2-[(3S)-1-[8-[[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is COc1cccnc1CN1CCC(N(CCCCCCCCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C(C)C)CC1.

What is the InChIKey of 2-[(3S)-1-[8-[[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The InChIKey is OGBBODTUDQJNEI-PSXMRANNSA-N. The full InChI is InChI=1S/C41H59N5O2/c1-33(2)46(37-23-29-45(30-24-37)32-38-39(48-3)21-16-25-43-38)27-15-7-5-4-6-14-26-44-28-22-36(31-44)41(40(42)47,34-17-10-8-11-18-34)35-19-12-9-13-20-35/h8-13,16-21,25,33,36-37H,4-7,14-15,22-24,26-32H2,1-3H3,(H2,42,47)/t36-/m1/s1.

What are the key properties of 2-[(3S)-1-[8-[[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

2-[(3S)-1-[8-[[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 653.96 g/mol, XLogP of 6.90, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[8-[[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 10439271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).