7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-6-methoxy-2-N-(2-morpholin-4-ylethyl)-4-N-(1-propan-2-ylpiperidin-4-yl)quinoline-2,4-diamine

C35H50N6O3 — CID 177382780

IUPAC7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-6-methoxy-2-N-(2-morpholin-4-ylethyl)-4-N-(1-propan-2-ylpiperidin-4-yl)quinoline-2,4-diamine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)cc(NCCN3CCOCC3)nc2cc1OCCCN1Cc2ccccc2C1
InChIInChI=1S/C35H50N6O3/c1-26(2)41-13-9-29(10-14-41)37-32-23-35(36-11-15-39-16-19-43-20-17-39)38-31-22-34(33(42-3)21-30(31)32)44-18-6-12-40-24-27-7-4-5-8-28(27)25-40/h4-5,7-8,21-23,26,29H,6,9-20,24-25H2,1-3H3,(H2,36,37,38)
InChIKeyUHXTYLCAJFZCBD-UHFFFAOYSA-N
MW602.82 g/mol
LogP5.06
Rot. Bonds13

About 7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-6-methoxy-2-N-(2-morpholin-4-ylethyl)-4-N-(1-propan-2-ylpiperidin-4-yl)quinoline-2,4-diamine

7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-6-methoxy-2-N-(2-morpholin-4-ylethyl)-4-N-(1-propan-2-ylpiperidin-4-yl)quinoline-2,4-diamine (PubChem CID 177382780) has the molecular formula C35H50N6O3 and a molecular weight of 602.82 g/mol. Its IUPAC name is 7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-6-methoxy-2-N-(2-morpholin-4-ylethyl)-4-N-(1-propan-2-ylpiperidin-4-yl)quinoline-2,4-diamine.

Molecular Properties

Compound Name7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-6-methoxy-2-N-(2-morpholin-4-ylethyl)-4-N-(1-propan-2-ylpiperidin-4-yl)quinoline-2,4-diamine
PubChem CID177382780
Molecular FormulaC35H50N6O3
Molecular Weight602.82 g/mol
Exact Mass602.39
IUPAC Name7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-6-methoxy-2-N-(2-morpholin-4-ylethyl)-4-N-(1-propan-2-ylpiperidin-4-yl)quinoline-2,4-diamine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)cc(NCCN3CCOCC3)nc2cc1OCCCN1Cc2ccccc2C1
InChIInChI=1S/C35H50N6O3/c1-26(2)41-13-9-29(10-14-41)37-32-23-35(36-11-15-39-16-19-43-20-17-39)38-31-22-34(33(42-3)21-30(31)32)44-18-6-12-40-24-27-7-4-5-8-28(27)25-40/h4-5,7-8,21-23,26,29H,6,9-20,24-25H2,1-3H3,(H2,36,37,38)
InChIKeyUHXTYLCAJFZCBD-UHFFFAOYSA-N
XLogP5.06
TPSA74.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-6-methoxy-2-N-(2-morpholin-4-ylethyl)-4-N-(1-propan-2-ylpiperidin-4-yl)quinoline-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-6-methoxy-2-N-(2-morpholin-4-ylethyl)-4-N-(1-propan-2-ylpiperidin-4-yl)quinoline-2,4-diamine?
The IUPAC name of 7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-6-methoxy-2-N-(2-morpholin-4-ylethyl)-4-N-(1-propan-2-ylpiperidin-4-yl)quinoline-2,4-diamine (CID 177382780) is 7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-6-methoxy-2-N-(2-morpholin-4-ylethyl)-4-N-(1-propan-2-ylpiperidin-4-yl)quinoline-2,4-diamine.
What is the SMILES notation for 7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-6-methoxy-2-N-(2-morpholin-4-ylethyl)-4-N-(1-propan-2-ylpiperidin-4-yl)quinoline-2,4-diamine?
The canonical SMILES for 7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-6-methoxy-2-N-(2-morpholin-4-ylethyl)-4-N-(1-propan-2-ylpiperidin-4-yl)quinoline-2,4-diamine is COc1cc2c(NC3CCN(C(C)C)CC3)cc(NCCN3CCOCC3)nc2cc1OCCCN1Cc2ccccc2C1.
What is the InChIKey of 7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-6-methoxy-2-N-(2-morpholin-4-ylethyl)-4-N-(1-propan-2-ylpiperidin-4-yl)quinoline-2,4-diamine?
The InChIKey is UHXTYLCAJFZCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N6O3/c1-26(2)41-13-9-29(10-14-41)37-32-23-35(36-11-15-39-16-19-43-20-17-39)38-31-22-34(33(42-3)21-30(31)32)44-18-6-12-40-24-27-7-4-5-8-28(27)25-40/h4-5,7-8,21-23,26,29H,6,9-20,24-25H2,1-3H3,(H2,36,37,38).
What are the key properties of 7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-6-methoxy-2-N-(2-morpholin-4-ylethyl)-4-N-(1-propan-2-ylpiperidin-4-yl)quinoline-2,4-diamine?
7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-6-methoxy-2-N-(2-morpholin-4-ylethyl)-4-N-(1-propan-2-ylpiperidin-4-yl)quinoline-2,4-diamine has a molecular weight of 602.82 g/mol, XLogP of 5.06, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-6-methoxy-2-N-(2-morpholin-4-ylethyl)-4-N-(1-propan-2-ylpiperidin-4-yl)quinoline-2,4-diamine is sourced from PubChem (CID 177382780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).