1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one

C30H53ClFN5O3 — CID 140882618

About 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one

1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 140882618) has the molecular formula C30H53ClFN5O3 and a molecular weight of 586.24 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 140882618
• Molecular Formula: C30H53ClFN5O3
• Molecular Weight: 586.24 g/mol
• Exact Mass: 585.38
• IUPAC Name: 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCN(C2NC(OCCCN(C)C)NC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1
• InChI: InChI=1S/C30H53ClFN5O3/c1-4-25(39)36-11-13-37(14-12-36)29-23-18-24(31)26(22-17-20(38)16-19-8-5-6-9-21(19)22)27(32)28(23)33-30(34-29)40-15-7-10-35(2)3/h19-24,26-30,33-34,38H,4-18H2,1-3H3
• InChIKey: GXHGYKMYLMKCGG-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 80.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.24
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one?

The IUPAC name of 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one (CID 140882618) is 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C2NC(OCCCN(C)C)NC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1.

What is the InChIKey of 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one?

The InChIKey is GXHGYKMYLMKCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53ClFN5O3/c1-4-25(39)36-11-13-37(14-12-36)29-23-18-24(31)26(22-17-20(38)16-19-8-5-6-9-21(19)22)27(32)28(23)33-30(34-29)40-15-7-10-35(2)3/h19-24,26-30,33-34,38H,4-18H2,1-3H3.

What are the key properties of 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one?

1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 586.24 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 140882618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).