2-[(3S)-1-[7-[[1-[(2-chloro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C40H56ClN5O2 — CID 10394738

About 2-[(3S)-1-[7-[[1-[(2-chloro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[(3S)-1-[7-[[1-[(2-chloro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 10394738) has the molecular formula C40H56ClN5O2 and a molecular weight of 674.37 g/mol. Its IUPAC name is 2-[(3S)-1-[7-[[1-[(2-chloro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: 2-[(3S)-1-[7-[[1-[(2-chloro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
• PubChem CID: 10394738
• Molecular Formula: C40H56ClN5O2
• Molecular Weight: 674.37 g/mol
• Exact Mass: 673.41
• IUPAC Name: 2-[(3S)-1-[7-[[1-[(2-chloro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
• SMILES: COc1ccnc(Cl)c1CN1CCC(N(CCCCCCCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C(C)C)CC1
• InChI: InChI=1S/C40H56ClN5O2/c1-31(2)46(35-21-27-45(28-22-35)30-36-37(48-3)19-23-43-38(36)41)25-14-6-4-5-13-24-44-26-20-34(29-44)40(39(42)47,32-15-9-7-10-16-32)33-17-11-8-12-18-33/h7-12,15-19,23,31,34-35H,4-6,13-14,20-22,24-30H2,1-3H3,(H2,42,47)/t34-/m1/s1
• InChIKey: GYBLORSIQKRLPK-UUWRZZSWSA-N
• XLogP: 7.16
• TPSA: 74.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.37
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[7-[[1-[(2-chloro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The IUPAC name of 2-[(3S)-1-[7-[[1-[(2-chloro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 10394738) is 2-[(3S)-1-[7-[[1-[(2-chloro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

What is the SMILES notation for 2-[(3S)-1-[7-[[1-[(2-chloro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The canonical SMILES for 2-[(3S)-1-[7-[[1-[(2-chloro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is COc1ccnc(Cl)c1CN1CCC(N(CCCCCCCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C(C)C)CC1.

What is the InChIKey of 2-[(3S)-1-[7-[[1-[(2-chloro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The InChIKey is GYBLORSIQKRLPK-UUWRZZSWSA-N. The full InChI is InChI=1S/C40H56ClN5O2/c1-31(2)46(35-21-27-45(28-22-35)30-36-37(48-3)19-23-43-38(36)41)25-14-6-4-5-13-24-44-26-20-34(29-44)40(39(42)47,32-15-9-7-10-16-32)33-17-11-8-12-18-33/h7-12,15-19,23,31,34-35H,4-6,13-14,20-22,24-30H2,1-3H3,(H2,42,47)/t34-/m1/s1.

What are the key properties of 2-[(3S)-1-[7-[[1-[(2-chloro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

2-[(3S)-1-[7-[[1-[(2-chloro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 674.37 g/mol, XLogP of 7.16, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[7-[[1-[(2-chloro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 10394738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).