tert-butyl N-[1-[3-[[10-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]propyl]-4-methylpiperidin-4-yl]carbamate

C35H44ClN5O7 — CID 139405748

About tert-butyl N-[1-[3-[[10-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]propyl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-[[10-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]propyl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 139405748) has the molecular formula C35H44ClN5O7 and a molecular weight of 682.22 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[[10-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]propyl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[[10-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]propyl]-4-methylpiperidin-4-yl]carbamate
• PubChem CID: 139405748
• Molecular Formula: C35H44ClN5O7
• Molecular Weight: 682.22 g/mol
• Exact Mass: 681.29
• IUPAC Name: tert-butyl N-[1-[3-[[10-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]propyl]-4-methylpiperidin-4-yl]carbamate
• SMILES: CC1(NC(=O)OC(C)(C)C)CCN(CCCOc2cc3nccc(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)c3c3c2OCCO3)CC1
• InChI: InChI=1S/C35H44ClN5O7/c1-34(2,3)48-33(43)40-35(4)11-15-41(16-12-35)14-5-17-44-28-21-26-29(31-30(28)45-18-19-46-31)27(10-13-37-26)47-23-8-9-25(24(36)20-23)39-32(42)38-22-6-7-22/h8-10,13,20-22H,5-7,11-12,14-19H2,1-4H3,(H,40,43)(H2,38,39,42)
• InChIKey: NTRJEPHDLDNZEO-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 132.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.22
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[[10-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]propyl]-4-methylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-[[10-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]propyl]-4-methylpiperidin-4-yl]carbamate (CID 139405748) is tert-butyl N-[1-[3-[[10-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]propyl]-4-methylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-[[10-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]propyl]-4-methylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-[[10-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]propyl]-4-methylpiperidin-4-yl]carbamate is CC1(NC(=O)OC(C)(C)C)CCN(CCCOc2cc3nccc(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)c3c3c2OCCO3)CC1.

What is the InChIKey of tert-butyl N-[1-[3-[[10-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]propyl]-4-methylpiperidin-4-yl]carbamate?

The InChIKey is NTRJEPHDLDNZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN5O7/c1-34(2,3)48-33(43)40-35(4)11-15-41(16-12-35)14-5-17-44-28-21-26-29(31-30(28)45-18-19-46-31)27(10-13-37-26)47-23-8-9-25(24(36)20-23)39-32(42)38-22-6-7-22/h8-10,13,20-22H,5-7,11-12,14-19H2,1-4H3,(H,40,43)(H2,38,39,42).

What are the key properties of tert-butyl N-[1-[3-[[10-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]propyl]-4-methylpiperidin-4-yl]carbamate?

tert-butyl N-[1-[3-[[10-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]propyl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 682.22 g/mol, XLogP of 6.88, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-[[10-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]propyl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 139405748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).