1-[[6-[[3-carbonochloridimidoyl-4-(propan-2-ylamino)phenyl]methoxy]-1-chloro-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid

C28H33Cl2N3O3 — CID 144687710

About 1-[[6-[[3-carbonochloridimidoyl-4-(propan-2-ylamino)phenyl]methoxy]-1-chloro-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid

1-[[6-[[3-carbonochloridimidoyl-4-(propan-2-ylamino)phenyl]methoxy]-1-chloro-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 144687710) has the molecular formula C28H33Cl2N3O3 and a molecular weight of 530.50 g/mol. Its IUPAC name is 1-[[6-[[3-carbonochloridimidoyl-4-(propan-2-ylamino)phenyl]methoxy]-1-chloro-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[[3-carbonochloridimidoyl-4-(propan-2-ylamino)phenyl]methoxy]-1-chloro-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid
• PubChem CID: 144687710
• Molecular Formula: C28H33Cl2N3O3
• Molecular Weight: 530.50 g/mol
• Exact Mass: 529.19
• IUPAC Name: 1-[[6-[[3-carbonochloridimidoyl-4-(propan-2-ylamino)phenyl]methoxy]-1-chloro-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid
• SMILES: [H]/N=C(\Cl)c1cc(COc2ccc3c(c2)CCC(CN2CCCC(C(=O)O)C2)=C3Cl)ccc1NC(C)C
• InChI: InChI=1S/C28H33Cl2N3O3/c1-17(2)32-25-10-5-18(12-24(25)27(30)31)16-36-22-8-9-23-19(13-22)6-7-20(26(23)29)14-33-11-3-4-21(15-33)28(34)35/h5,8-10,12-13,17,21,31-32H,3-4,6-7,11,14-16H2,1-2H3,(H,34,35)/b31-27-
• InChIKey: NUHVNAAAJVCIEP-QVTSOHHYSA-N
• XLogP: 6.34
• TPSA: 85.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[3-carbonochloridimidoyl-4-(propan-2-ylamino)phenyl]methoxy]-1-chloro-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[[6-[[3-carbonochloridimidoyl-4-(propan-2-ylamino)phenyl]methoxy]-1-chloro-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid (CID 144687710) is 1-[[6-[[3-carbonochloridimidoyl-4-(propan-2-ylamino)phenyl]methoxy]-1-chloro-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 1-[[6-[[3-carbonochloridimidoyl-4-(propan-2-ylamino)phenyl]methoxy]-1-chloro-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid?

The canonical SMILES for 1-[[6-[[3-carbonochloridimidoyl-4-(propan-2-ylamino)phenyl]methoxy]-1-chloro-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid is [H]/N=C(\Cl)c1cc(COc2ccc3c(c2)CCC(CN2CCCC(C(=O)O)C2)=C3Cl)ccc1NC(C)C.

What is the InChIKey of 1-[[6-[[3-carbonochloridimidoyl-4-(propan-2-ylamino)phenyl]methoxy]-1-chloro-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid?

The InChIKey is NUHVNAAAJVCIEP-QVTSOHHYSA-N. The full InChI is InChI=1S/C28H33Cl2N3O3/c1-17(2)32-25-10-5-18(12-24(25)27(30)31)16-36-22-8-9-23-19(13-22)6-7-20(26(23)29)14-33-11-3-4-21(15-33)28(34)35/h5,8-10,12-13,17,21,31-32H,3-4,6-7,11,14-16H2,1-2H3,(H,34,35)/b31-27-.

What are the key properties of 1-[[6-[[3-carbonochloridimidoyl-4-(propan-2-ylamino)phenyl]methoxy]-1-chloro-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid?

1-[[6-[[3-carbonochloridimidoyl-4-(propan-2-ylamino)phenyl]methoxy]-1-chloro-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 530.50 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[[3-carbonochloridimidoyl-4-(propan-2-ylamino)phenyl]methoxy]-1-chloro-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 144687710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).