5-[4-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene

C27H31N3OS — CID 175626335

IUPAC5-[4-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
SMILESC=C1CCc2ccc(OCCCCN3CCN4c5cccc6scc(c56)CC4C3)cc2N1
InChIInChI=1S/C27H31N3OS/c1-19-7-8-20-9-10-23(16-24(20)28-19)31-14-3-2-11-29-12-13-30-22(17-29)15-21-18-32-26-6-4-5-25(30)27(21)26/h4-6,9-10,16,18,22,28H,1-3,7-8,11-15,17H2
InChIKeyYDLCMJUIPBICFH-UHFFFAOYSA-N
MW445.63 g/mol
LogP5.68
Rot. Bonds6

About 5-[4-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene

5-[4-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene (PubChem CID 175626335) has the molecular formula C27H31N3OS and a molecular weight of 445.63 g/mol. Its IUPAC name is 5-[4-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene.

Molecular Properties

Compound Name5-[4-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
PubChem CID175626335
Molecular FormulaC27H31N3OS
Molecular Weight445.63 g/mol
Exact Mass445.22
IUPAC Name5-[4-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
SMILESC=C1CCc2ccc(OCCCCN3CCN4c5cccc6scc(c56)CC4C3)cc2N1
InChIInChI=1S/C27H31N3OS/c1-19-7-8-20-9-10-23(16-24(20)28-19)31-14-3-2-11-29-12-13-30-22(17-29)15-21-18-32-26-6-4-5-25(30)27(21)26/h4-6,9-10,16,18,22,28H,1-3,7-8,11-15,17H2
InChIKeyYDLCMJUIPBICFH-UHFFFAOYSA-N
XLogP5.68
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[4-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene?
The IUPAC name of 5-[4-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene (CID 175626335) is 5-[4-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene.
What is the SMILES notation for 5-[4-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene?
The canonical SMILES for 5-[4-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene is C=C1CCc2ccc(OCCCCN3CCN4c5cccc6scc(c56)CC4C3)cc2N1.
What is the InChIKey of 5-[4-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene?
The InChIKey is YDLCMJUIPBICFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3OS/c1-19-7-8-20-9-10-23(16-24(20)28-19)31-14-3-2-11-29-12-13-30-22(17-29)15-21-18-32-26-6-4-5-25(30)27(21)26/h4-6,9-10,16,18,22,28H,1-3,7-8,11-15,17H2.
What are the key properties of 5-[4-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene?
5-[4-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene has a molecular weight of 445.63 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene is sourced from PubChem (CID 175626335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).