1-(2-phenylacetyl)-N-[6-[6-[[1-(2-phenylacetyl)pyrrolidin-2-yl]methylamino]-3-pyridinyl]naphthalen-2-yl]pyrrolidine-2-carboxamide

C41H41N5O3 — CID 123855362

About 1-(2-phenylacetyl)-N-[6-[6-[[1-(2-phenylacetyl)pyrrolidin-2-yl]methylamino]-3-pyridinyl]naphthalen-2-yl]pyrrolidine-2-carboxamide

1-(2-phenylacetyl)-N-[6-[6-[[1-(2-phenylacetyl)pyrrolidin-2-yl]methylamino]-3-pyridinyl]naphthalen-2-yl]pyrrolidine-2-carboxamide (PubChem CID 123855362) has the molecular formula C41H41N5O3 and a molecular weight of 651.81 g/mol. Its IUPAC name is 1-(2-phenylacetyl)-N-[6-[6-[[1-(2-phenylacetyl)pyrrolidin-2-yl]methylamino]-3-pyridinyl]naphthalen-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2-phenylacetyl)-N-[6-[6-[[1-(2-phenylacetyl)pyrrolidin-2-yl]methylamino]-3-pyridinyl]naphthalen-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 123855362
• Molecular Formula: C41H41N5O3
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.32
• IUPAC Name: 1-(2-phenylacetyl)-N-[6-[6-[[1-(2-phenylacetyl)pyrrolidin-2-yl]methylamino]-3-pyridinyl]naphthalen-2-yl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc2cc(-c3ccc(NCC4CCCN4C(=O)Cc4ccccc4)nc3)ccc2c1)C1CCCN1C(=O)Cc1ccccc1
• InChI: InChI=1S/C41H41N5O3/c47-39(23-29-9-3-1-4-10-29)45-21-7-13-36(45)28-43-38-20-18-34(27-42-38)32-15-16-33-26-35(19-17-31(33)25-32)44-41(49)37-14-8-22-46(37)40(48)24-30-11-5-2-6-12-30/h1-6,9-12,15-20,25-27,36-37H,7-8,13-14,21-24,28H2,(H,42,43)(H,44,49)
• InChIKey: SXQFDSJPCTTWCC-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylacetyl)-N-[6-[6-[[1-(2-phenylacetyl)pyrrolidin-2-yl]methylamino]-3-pyridinyl]naphthalen-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2-phenylacetyl)-N-[6-[6-[[1-(2-phenylacetyl)pyrrolidin-2-yl]methylamino]-3-pyridinyl]naphthalen-2-yl]pyrrolidine-2-carboxamide (CID 123855362) is 1-(2-phenylacetyl)-N-[6-[6-[[1-(2-phenylacetyl)pyrrolidin-2-yl]methylamino]-3-pyridinyl]naphthalen-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2-phenylacetyl)-N-[6-[6-[[1-(2-phenylacetyl)pyrrolidin-2-yl]methylamino]-3-pyridinyl]naphthalen-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2-phenylacetyl)-N-[6-[6-[[1-(2-phenylacetyl)pyrrolidin-2-yl]methylamino]-3-pyridinyl]naphthalen-2-yl]pyrrolidine-2-carboxamide is O=C(Nc1ccc2cc(-c3ccc(NCC4CCCN4C(=O)Cc4ccccc4)nc3)ccc2c1)C1CCCN1C(=O)Cc1ccccc1.

What is the InChIKey of 1-(2-phenylacetyl)-N-[6-[6-[[1-(2-phenylacetyl)pyrrolidin-2-yl]methylamino]-3-pyridinyl]naphthalen-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is SXQFDSJPCTTWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N5O3/c47-39(23-29-9-3-1-4-10-29)45-21-7-13-36(45)28-43-38-20-18-34(27-42-38)32-15-16-33-26-35(19-17-31(33)25-32)44-41(49)37-14-8-22-46(37)40(48)24-30-11-5-2-6-12-30/h1-6,9-12,15-20,25-27,36-37H,7-8,13-14,21-24,28H2,(H,42,43)(H,44,49).

What are the key properties of 1-(2-phenylacetyl)-N-[6-[6-[[1-(2-phenylacetyl)pyrrolidin-2-yl]methylamino]-3-pyridinyl]naphthalen-2-yl]pyrrolidine-2-carboxamide?

1-(2-phenylacetyl)-N-[6-[6-[[1-(2-phenylacetyl)pyrrolidin-2-yl]methylamino]-3-pyridinyl]naphthalen-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 651.81 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-phenylacetyl)-N-[6-[6-[[1-(2-phenylacetyl)pyrrolidin-2-yl]methylamino]-3-pyridinyl]naphthalen-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123855362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).