1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1a,7b-dihydro-1H-azirino[2,3-h][1,6]naphthyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone

About 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1a,7b-dihydro-1H-azirino[2,3-h][1,6]naphthyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1a,7b-dihydro-1H-azirino[2,3-h][1,6]naphthyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 145248421) has the molecular formula C33H24N6O2S and a molecular weight of 568.66 g/mol. Its IUPAC name is 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1a,7b-dihydro-1H-azirino[2,3-h][1,6]naphthyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name	1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1a,7b-dihydro-1H-azirino[2,3-h][1,6]naphthyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
PubChem CID	145248421
Molecular Formula	C33H24N6O2S
Molecular Weight	568.66 g/mol
Exact Mass	568.17
IUPAC Name	1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1a,7b-dihydro-1H-azirino[2,3-h][1,6]naphthyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILES	CC(=O)c1ccc(-c2nccc3[nH]c(C4=NC5NC5c5ncc(-c6cncc(OCc7ccccc7)c6)cc54)cc23)s1
InChI	InChI=1S/C33H24N6O2S/c1-18(40)27-7-8-28(42-27)30-23-13-26(37-25(23)9-10-35-30)29-24-12-21(15-36-31(24)32-33(38-29)39-32)20-11-22(16-34-14-20)41-17-19-5-3-2-4-6-19/h2-16,32-33,37,39H,17H2,1H3
InChIKey	RSXKCBGMZGNTSN-UHFFFAOYSA-N
XLogP	6.35
TPSA	115.06 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1a,7b-dihydro-1H-azirino[2,3-h][1,6]naphthyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1a,7b-dihydro-1H-azirino[2,3-h][1,6]naphthyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 145248421) is 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1a,7b-dihydro-1H-azirino[2,3-h][1,6]naphthyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1a,7b-dihydro-1H-azirino[2,3-h][1,6]naphthyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1a,7b-dihydro-1H-azirino[2,3-h][1,6]naphthyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2nccc3[nH]c(C4=NC5NC5c5ncc(-c6cncc(OCc7ccccc7)c6)cc54)cc23)s1.

What is the InChIKey of 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1a,7b-dihydro-1H-azirino[2,3-h][1,6]naphthyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The InChIKey is RSXKCBGMZGNTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N6O2S/c1-18(40)27-7-8-28(42-27)30-23-13-26(37-25(23)9-10-35-30)29-24-12-21(15-36-31(24)32-33(38-29)39-32)20-11-22(16-34-14-20)41-17-19-5-3-2-4-6-19/h2-16,32-33,37,39H,17H2,1H3.

What are the key properties of 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1a,7b-dihydro-1H-azirino[2,3-h][1,6]naphthyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?

1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1a,7b-dihydro-1H-azirino[2,3-h][1,6]naphthyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 568.66 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1a,7b-dihydro-1H-azirino[2,3-h][1,6]naphthyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 145248421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).