2-methylpropyl N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]carbamate

C28H33ClN4O3 — CID 88952795

About 2-methylpropyl N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]carbamate

2-methylpropyl N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]carbamate (PubChem CID 88952795) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is 2-methylpropyl N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]carbamate
• PubChem CID: 88952795
• Molecular Formula: C28H33ClN4O3
• Molecular Weight: 509.05 g/mol
• Exact Mass: 508.22
• IUPAC Name: 2-methylpropyl N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]carbamate
• SMILES: C=C/C=C(/c1cc(C)nc2c(OCc3c(Cl)cncc3CNC(=O)OCC(C)C)cccc12)N(C)C
• InChI: InChI=1S/C28H33ClN4O3/c1-7-9-25(33(5)6)22-12-19(4)32-27-21(22)10-8-11-26(27)35-17-23-20(13-30-15-24(23)29)14-31-28(34)36-16-18(2)3/h7-13,15,18H,1,14,16-17H2,2-6H3,(H,31,34)/b25-9-
• InChIKey: ARRHMFBNHUDCPA-MWYAZZEHSA-N
• XLogP: 6.14
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.05
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]carbamate?

The IUPAC name of 2-methylpropyl N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]carbamate (CID 88952795) is 2-methylpropyl N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]carbamate is C=C/C=C(/c1cc(C)nc2c(OCc3c(Cl)cncc3CNC(=O)OCC(C)C)cccc12)N(C)C.

What is the InChIKey of 2-methylpropyl N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]carbamate?

The InChIKey is ARRHMFBNHUDCPA-MWYAZZEHSA-N. The full InChI is InChI=1S/C28H33ClN4O3/c1-7-9-25(33(5)6)22-12-19(4)32-27-21(22)10-8-11-26(27)35-17-23-20(13-30-15-24(23)29)14-31-28(34)36-16-18(2)3/h7-13,15,18H,1,14,16-17H2,2-6H3,(H,31,34)/b25-9-.

What are the key properties of 2-methylpropyl N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]carbamate?

2-methylpropyl N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]carbamate has a molecular weight of 509.05 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 88952795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).