6-[3-[5-(2-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C23H21ClN4O2 — CID 123252630

About 6-[3-[5-(2-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[3-[5-(2-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 123252630) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 6-[3-[5-(2-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 6-[3-[5-(2-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• PubChem CID: 123252630
• Molecular Formula: C23H21ClN4O2
• Molecular Weight: 420.90 g/mol
• Exact Mass: 420.14
• IUPAC Name: 6-[3-[5-(2-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• SMILES: O=C1CCc2cc(C=CC(=O)N3CC4C=C(c5cccnc5Cl)CC4C3)cnc2N1
• InChI: InChI=1S/C23H21ClN4O2/c24-22-19(2-1-7-25-22)16-9-17-12-28(13-18(17)10-16)21(30)6-3-14-8-15-4-5-20(29)27-23(15)26-11-14/h1-3,6-9,11,17-18H,4-5,10,12-13H2,(H,26,27,29)
• InChIKey: CTVSGEOIQUCIMM-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.90
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-(2-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The IUPAC name of 6-[3-[5-(2-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 123252630) is 6-[3-[5-(2-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

What is the SMILES notation for 6-[3-[5-(2-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The canonical SMILES for 6-[3-[5-(2-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2cc(C=CC(=O)N3CC4C=C(c5cccnc5Cl)CC4C3)cnc2N1.

What is the InChIKey of 6-[3-[5-(2-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The InChIKey is CTVSGEOIQUCIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c24-22-19(2-1-7-25-22)16-9-17-12-28(13-18(17)10-16)21(30)6-3-14-8-15-4-5-20(29)27-23(15)26-11-14/h1-3,6-9,11,17-18H,4-5,10,12-13H2,(H,26,27,29).

What are the key properties of 6-[3-[5-(2-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

6-[3-[5-(2-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 420.90 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[5-(2-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 123252630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).